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{
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{
"id": "mp-15740",
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"structure_string": "Sr4 Zn8 As8 O32\n1.0\n9.908130 0.000000 0.000000\n0.000000 8.743960 0.000000\n0.000000 0.299975 9.435859\nSr Zn As O\n4 8 8 32\ndirect\n0.916807 0.250039 0.615124 Sr\n0.416807 0.749961 0.884876 Sr\n0.083193 0.749961 0.384876 Sr\n0.583193 0.250039 0.115124 Sr\n0.686062 0.577637 0.450407 Zn\n0.186062 0.422363 0.049593 Zn\n0.313938 0.422363 0.549593 Zn\n0.813938 0.577637 0.950407 Zn\n0.926380 0.074005 0.220668 Zn\n0.426380 0.925995 0.279332 Zn\n0.073620 0.925995 0.779332 Zn\n0.573620 0.074005 0.720668 Zn\n0.416544 0.558353 0.250433 As\n0.916544 0.441647 0.249567 As\n0.583456 0.441647 0.749567 As\n0.083456 0.558353 0.750433 As\n0.204067 0.049228 0.062901 As\n0.704067 0.950772 0.437099 As\n0.795933 0.950772 0.937099 As\n0.295933 0.049228 0.562901 As\n0.430921 0.736734 0.167411 O\n0.930921 0.263266 0.332589 O\n0.569079 0.263266 0.832589 O\n0.069079 0.736734 0.667411 O\n0.633205 0.783430 0.499154 O\n0.133205 0.216570 0.000846 O\n0.366795 0.216570 0.500846 O\n0.866795 0.783430 0.999154 O\n0.701602 0.431216 0.616976 O\n0.201602 0.568784 0.883024 O\n0.298398 0.568784 0.383024 O\n0.798398 0.431216 0.116976 O\n0.706992 0.084345 0.567856 O\n0.206992 0.915655 0.932144 O\n0.293008 0.915655 0.432144 O\n0.793008 0.084345 0.067856 O\n0.875180 0.564570 0.382726 O\n0.375180 0.435430 0.117274 O\n0.124820 0.435430 0.617274 O\n0.624820 0.564570 0.882726 O\n0.897181 0.025768 0.802361 O\n0.397181 0.974232 0.697639 O\n0.102819 0.974232 0.197639 O\n0.602819 0.025768 0.302361 O\n0.934948 0.479707 0.812358 O\n0.434948 0.520293 0.687642 O\n0.065052 0.520293 0.187642 O\n0.565052 0.479707 0.312358 O\n0.631536 0.930268 0.880444 O\n0.131536 0.069732 0.619556 O\n0.368464 0.069732 0.119556 O\n0.868464 0.930268 0.380444 O\n",
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"O"
],
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"updated_at": "2021-11-28T01:34:37.553000Z",
"spacegroup": 14
},
{
"id": "mp-764507",
"created_at": "2022-09-04T14:39:08.211186Z",
"structure_string": "Li5 Fe8 B8 O24\n1.0\n5.229282 0.000000 0.000000\n0.117173 9.136873 0.000000\n0.242052 0.215081 10.093508\nLi Fe B O\n5 8 8 24\ndirect\n0.150934 0.173034 0.652871 Li\n0.330512 0.330120 0.404723 Li\n0.326943 0.324580 0.919325 Li\n0.825464 0.826309 0.415818 Li\n0.830204 0.825694 0.915436 Li\n0.174224 0.826944 0.632608 Fe\n0.165408 0.504848 0.132973 Fe\n0.323811 0.999107 0.881333 Fe\n0.350690 0.658048 0.376456 Fe\n0.658430 0.348822 0.630496 Fe\n0.666132 0.003913 0.134401 Fe\n0.846117 0.163883 0.377311 Fe\n0.815509 0.505588 0.878748 Fe\n0.153187 0.497176 0.624787 B\n0.168014 0.832950 0.127467 B\n0.338087 0.997521 0.382905 B\n0.330235 0.667357 0.879862 B\n0.673093 0.003390 0.626412 B\n0.667965 0.332683 0.125859 B\n0.835916 0.498306 0.373614 B\n0.824848 0.167858 0.877511 B\n0.098161 0.483056 0.334225 O\n0.088905 0.171342 0.858127 O\n0.177991 0.788379 0.834395 O\n0.210194 0.869252 0.423417 O\n0.221228 0.130580 0.387527 O\n0.203726 0.540436 0.923614 O\n0.283563 0.365985 0.605851 O\n0.324677 0.949149 0.090065 O\n0.267548 0.629315 0.586430 O\n0.274888 0.701259 0.167760 O\n0.407300 0.347772 0.118017 O\n0.409201 0.995506 0.660724 O\n0.596919 0.983982 0.339244 O\n0.586689 0.680038 0.881707 O\n0.674568 0.290053 0.851134 O\n0.702376 0.372263 0.409008 O\n0.725387 0.633271 0.377481 O\n0.707686 0.037364 0.922215 O\n0.825509 0.447859 0.090147 O\n0.817347 0.876505 0.620232 O\n0.783969 0.136099 0.595322 O\n0.775964 0.199423 0.165214 O\n0.908526 0.848697 0.116650 O\n0.909549 0.498192 0.675752 O\n",
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],
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"formula_full": "Li5 Fe8 B8 O24",
"formula_reduced": "Li5Fe8(BO3)8",
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"updated_at": "2021-11-28T01:34:27.790000Z",
"spacegroup": 1
},
{
"id": "mp-541468",
"created_at": "2022-09-04T14:39:07.772571Z",
"structure_string": "Mn4 P8 Pb4 O28\n1.0\n8.585113 0.000000 0.000000\n0.000000 5.489513 0.000000\n0.000000 5.443594 13.096152\nMn P Pb O\n4 8 4 28\ndirect\n0.850720 0.723450 0.603002 Mn\n0.350720 0.276550 0.896998 Mn\n0.149280 0.276550 0.396998 Mn\n0.649280 0.723450 0.103002 Mn\n0.794435 0.335597 0.478995 P\n0.294435 0.664403 0.021005 P\n0.205565 0.664403 0.521005 P\n0.705565 0.335597 0.978995 P\n0.537845 0.423162 0.332032 P\n0.037845 0.576838 0.167968 P\n0.462155 0.576838 0.667968 P\n0.962155 0.423162 0.832032 P\n0.677748 0.022056 0.774686 Pb\n0.177748 0.977944 0.725314 Pb\n0.322252 0.977944 0.225314 Pb\n0.822252 0.022056 0.274686 Pb\n0.828204 0.614722 0.473679 O\n0.328204 0.385278 0.026321 O\n0.171796 0.385278 0.526321 O\n0.671796 0.614722 0.973679 O\n0.800666 0.119704 0.587180 O\n0.300666 0.880296 0.912820 O\n0.199334 0.880296 0.412820 O\n0.699334 0.119704 0.087180 O\n0.896556 0.261300 0.404404 O\n0.396556 0.738700 0.095596 O\n0.103444 0.738700 0.595596 O\n0.603444 0.261300 0.904404 O\n0.614010 0.329324 0.444664 O\n0.114010 0.670676 0.055336 O\n0.385990 0.670676 0.555336 O\n0.885990 0.329324 0.944664 O\n0.365663 0.472882 0.345376 O\n0.865663 0.527118 0.154624 O\n0.634337 0.527118 0.654624 O\n0.134337 0.472882 0.845376 O\n0.616751 0.684092 0.263274 O\n0.116751 0.315908 0.236726 O\n0.383249 0.315908 0.736726 O\n0.883249 0.684092 0.763274 O\n0.565070 0.204015 0.291723 O\n0.065070 0.795985 0.208277 O\n0.434930 0.795985 0.708277 O\n0.934930 0.204015 0.791723 O\n",
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],
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"formula_full": "Mn4 P8 Pb4 O28",
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"spacegroup": 14
},
{
"id": "mp-859104",
"created_at": "2022-09-04T14:39:07.894944Z",
"structure_string": "Li4 Ni4 P12 O36\n1.0\n7.208244 0.000000 0.000000\n0.000000 9.072108 0.000000\n0.000000 0.000000 11.773325\nLi Ni P O\n4 4 12 36\ndirect\n0.750000 0.958482 0.021957 Li\n0.750000 0.458482 0.478043 Li\n0.250000 0.541518 0.521957 Li\n0.250000 0.041518 0.978043 Li\n0.750000 0.520177 0.708787 Ni\n0.750000 0.020177 0.791213 Ni\n0.250000 0.979823 0.208787 Ni\n0.250000 0.479823 0.291213 Ni\n0.957835 0.752099 0.347962 P\n0.957835 0.252099 0.152038 P\n0.750000 0.306893 0.953228 P\n0.750000 0.806893 0.546772 P\n0.542165 0.252099 0.152038 P\n0.542165 0.752099 0.347962 P\n0.457835 0.247901 0.652038 P\n0.457835 0.747901 0.847962 P\n0.250000 0.193107 0.453228 P\n0.250000 0.693107 0.046772 P\n0.042165 0.247901 0.652038 P\n0.042165 0.747901 0.847962 P\n0.970435 0.647755 0.758106 O\n0.970435 0.147755 0.741894 O\n0.938739 0.886120 0.882244 O\n0.938739 0.386120 0.617756 O\n0.922183 0.346292 0.036821 O\n0.922183 0.846292 0.463179 O\n0.750000 0.698486 0.312240 O\n0.750000 0.408153 0.855965 O\n0.750000 0.908153 0.644035 O\n0.750000 0.140873 0.938247 O\n0.750000 0.198486 0.187760 O\n0.750000 0.640873 0.561753 O\n0.577817 0.346292 0.036821 O\n0.577817 0.846292 0.463179 O\n0.561261 0.886120 0.882244 O\n0.561261 0.386120 0.617756 O\n0.529565 0.647755 0.758106 O\n0.529565 0.147755 0.741894 O\n0.470435 0.852245 0.258106 O\n0.470435 0.352245 0.241894 O\n0.438739 0.113880 0.117756 O\n0.438739 0.613880 0.382244 O\n0.422183 0.153708 0.536821 O\n0.422183 0.653708 0.963179 O\n0.250000 0.859127 0.061753 O\n0.250000 0.591847 0.144035 O\n0.250000 0.359127 0.438247 O\n0.250000 0.091847 0.355965 O\n0.250000 0.301514 0.687760 O\n0.250000 0.801514 0.812240 O\n0.077817 0.153708 0.536821 O\n0.077817 0.653708 0.963179 O\n0.061261 0.613880 0.382244 O\n0.061261 0.113880 0.117756 O\n0.029565 0.352245 0.241894 O\n0.029565 0.852245 0.258106 O\n",
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],
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"spacegroup": 62
},
{
"id": "mp-551736",
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"structure_string": "K4 C1 O4\n1.0\n5.411976 0.000000 0.000000\n0.000000 5.411976 0.000000\n0.000000 0.000000 5.411976\nK C O\n4 1 4\ndirect\n0.780842 0.219158 0.219158 K\n0.780842 0.780842 0.780842 K\n0.219158 0.780842 0.219158 K\n0.219158 0.219158 0.780842 K\n0.500000 0.500000 0.500000 C\n0.654900 0.654900 0.345100 O\n0.345100 0.654900 0.654900 O\n0.345100 0.345100 0.345100 O\n0.654900 0.345100 0.654900 O\n",
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],
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{
"id": "mp-1177582",
"created_at": "2022-09-04T14:39:08.260490Z",
"structure_string": "Li6 V6 P16 O58\n1.0\n4.893372 8.454436 0.000000\n-4.893372 8.454436 0.000000\n0.000000 0.140317 14.554857\nLi V P O\n6 6 16 58\ndirect\n0.322073 0.911129 0.554656 Li\n0.911129 0.322073 0.054656 Li\n0.772897 0.907509 0.059438 Li\n0.907509 0.772897 0.559438 Li\n0.069549 0.947126 0.010922 Li\n0.947126 0.069549 0.510922 Li\n0.998209 0.437374 0.253004 V\n0.001001 0.560376 0.747160 V\n0.437374 0.998209 0.753004 V\n0.560376 0.001001 0.247160 V\n0.439413 0.562485 0.247619 V\n0.562485 0.439413 0.747619 V\n0.303836 0.776348 0.840728 P\n0.312943 0.909424 0.340097 P\n0.776348 0.303836 0.340728 P\n0.671661 0.664386 0.132730 P\n0.664386 0.671661 0.632730 P\n0.909424 0.312943 0.840097 P\n0.086500 0.216453 0.662555 P\n0.776919 0.907989 0.842690 P\n0.216453 0.086500 0.162555 P\n0.907989 0.776919 0.342690 P\n0.087643 0.695577 0.167226 P\n0.333639 0.333049 0.361499 P\n0.333049 0.333639 0.861499 P\n0.221012 0.696077 0.660284 P\n0.695577 0.087643 0.667226 P\n0.696077 0.221012 0.160284 P\n0.212462 0.796286 0.580780 O\n0.346118 0.738617 0.326881 O\n0.196216 0.005902 0.083099 O\n0.344718 0.911288 0.826323 O\n0.458995 0.616735 0.827112 O\n0.526712 0.663120 0.180088 O\n0.616735 0.458995 0.327112 O\n0.796286 0.212462 0.080780 O\n0.738617 0.346118 0.826881 O\n0.514624 0.818965 0.674910 O\n0.470999 0.909733 0.320076 O\n0.663120 0.526712 0.680088 O\n0.676659 0.657131 0.030960 O\n0.657131 0.676659 0.530960 O\n0.818965 0.514624 0.174910 O\n0.619102 0.908398 0.825218 O\n0.671833 0.815558 0.169674 O\n0.911288 0.344718 0.326323 O\n0.011870 0.195884 0.758459 O\n0.005902 0.196216 0.583099 O\n0.977279 0.243070 0.930619 O\n0.909733 0.470999 0.820076 O\n0.815558 0.671833 0.669674 O\n0.083440 0.263393 0.165264 O\n0.908398 0.619102 0.325218 O\n0.739015 0.915735 0.322509 O\n0.195884 0.011870 0.258459 O\n0.243070 0.977279 0.430619 O\n0.802808 0.998871 0.589287 O\n0.263393 0.083440 0.665264 O\n0.076394 0.380431 0.671135 O\n0.915735 0.739015 0.822509 O\n0.182821 0.337339 0.318666 O\n0.076970 0.543082 0.175215 O\n0.998871 0.802808 0.089287 O\n0.965963 0.786916 0.434673 O\n0.017051 0.788624 0.263561 O\n0.085200 0.655849 0.659122 O\n0.337339 0.182821 0.818666 O\n0.380431 0.076394 0.171135 O\n0.183843 0.476579 0.813642 O\n0.325885 0.336838 0.962544 O\n0.336838 0.325885 0.462544 O\n0.336213 0.477588 0.316895 O\n0.543082 0.076970 0.675215 O\n0.476579 0.183843 0.313642 O\n0.263010 0.653128 0.168033 O\n0.194327 0.793383 0.754044 O\n0.213832 0.796604 0.925907 O\n0.381244 0.540468 0.672524 O\n0.477588 0.336213 0.816895 O\n0.540468 0.381244 0.172524 O\n0.655849 0.085200 0.159122 O\n0.786916 0.965963 0.934673 O\n0.788624 0.017051 0.763561 O\n0.653128 0.263010 0.668033 O\n0.796604 0.213832 0.425907 O\n0.793383 0.194327 0.254044 O\n",
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"formula_full": "Li6 V6 P16 O58",
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},
{
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"formula_full": "Hg16 Cl8 O48",
"formula_reduced": "Hg2ClO6",
"formula_anonymous": "AB2C6",
"energy": -287.01859273,
"energy_per_atom": -3.9863693434722225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -254.04259273,
"band_gap": 0.2339,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9989506,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:27.189000Z",
"spacegroup": 14
}
]
}