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{
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{
"id": "mp-1074327",
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"structure_string": "Mg16 Si12\n1.0\n5.859800 0.000000 0.000000\n2.277282 7.298900 0.000000\n1.330225 0.840989 12.422530\nMg Si\n16 12\ndirect\n0.994446 0.286173 0.977744 Mg\n0.502722 0.319359 0.895025 Mg\n0.678955 0.096457 0.467927 Mg\n0.587419 0.769840 0.243042 Mg\n0.922987 0.947821 0.814881 Mg\n0.393719 0.940748 0.914550 Mg\n0.858528 0.438316 0.406030 Mg\n0.079608 0.759501 0.364267 Mg\n0.920465 0.625009 0.592314 Mg\n0.310805 0.620845 0.730943 Mg\n0.797206 0.132191 0.231652 Mg\n0.253289 0.097278 0.351577 Mg\n0.505624 0.942130 0.674871 Mg\n0.710585 0.285309 0.662547 Mg\n0.540335 0.475661 0.108611 Mg\n0.053517 0.475808 0.175781 Mg\n0.179404 0.234511 0.572785 Si\n0.515205 0.782526 0.474531 Si\n0.201213 0.652328 0.967952 Si\n0.744993 0.030077 0.030874 Si\n0.774255 0.555463 0.801466 Si\n0.162454 0.293997 0.763185 Si\n0.406457 0.405514 0.326109 Si\n0.142828 0.849767 0.122714 Si\n0.402885 0.492072 0.507596 Si\n0.088980 0.933611 0.581989 Si\n0.788471 0.672918 0.978523 Si\n0.339478 0.103822 0.124642 Si\n",
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{
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"structure_string": "Nd4 Mg7 Ge6\n1.0\n2.219380 8.340689 0.000000\n-2.219380 8.340689 0.000000\n0.000000 6.721844 10.609355\nNd Mg Ge\n4 7 6\ndirect\n0.266485 0.266485 0.613354 Nd\n0.733515 0.733515 0.386646 Nd\n0.370088 0.370088 0.839382 Nd\n0.629912 0.629912 0.160618 Nd\n0.039838 0.039838 0.861171 Mg\n0.960162 0.960162 0.138829 Mg\n0.062348 0.062348 0.603233 Mg\n0.937652 0.937652 0.396767 Mg\n0.689751 0.689751 0.846568 Mg\n0.310249 0.310249 0.153432 Mg\n0.500000 0.500000 0.500000 Mg\n0.120556 0.120556 0.347839 Ge\n0.879444 0.879444 0.652161 Ge\n0.149519 0.149519 0.976614 Ge\n0.850481 0.850481 0.023386 Ge\n0.609306 0.609306 0.687772 Ge\n0.390694 0.390694 0.312228 Ge\n",
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"elements": [
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"volume": 392.7829008525653,
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"formula_full": "Nd4 Mg7 Ge6",
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{
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"structure_string": "La1 Ge2 Rh2\n1.0\n-2.110683 2.110683 5.343136\n2.110683 -2.110683 5.343136\n2.110683 2.110683 -5.343136\nLa Ge Rh\n1 2 2\ndirect\n0.000000 0.000000 0.000000 La\n0.626713 0.626713 0.000000 Ge\n0.373287 0.373287 0.000000 Ge\n0.750000 0.250000 0.500000 Rh\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
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"elements": [
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},
{
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"structure_string": "K2 Re4 O8 F14\n1.0\n5.314603 0.000000 0.000000\n0.000000 5.689774 0.000000\n0.000000 4.301477 15.223384\nK Re O F\n2 4 8 14\ndirect\n0.306859 0.500000 0.250000 K\n0.693141 0.500000 0.750000 K\n0.752866 0.874774 0.386676 Re\n0.752866 0.125226 0.113324 Re\n0.247134 0.874774 0.886676 Re\n0.247134 0.125226 0.613324 Re\n0.408476 0.870837 0.603795 O\n0.134324 0.246532 0.509677 O\n0.591524 0.129163 0.396205 O\n0.865676 0.246532 0.009677 O\n0.408476 0.129163 0.896205 O\n0.865676 0.753468 0.490323 O\n0.591524 0.870837 0.103795 O\n0.134324 0.753468 0.990323 O\n0.460258 0.678890 0.395977 F\n0.621858 0.000000 0.250000 F\n0.046005 0.951058 0.161393 F\n0.378142 0.000000 0.750000 F\n0.887163 0.629776 0.332454 F\n0.539742 0.678890 0.895977 F\n0.112837 0.370224 0.667546 F\n0.046005 0.048942 0.338607 F\n0.112837 0.629776 0.832454 F\n0.539742 0.321110 0.604023 F\n0.953995 0.048942 0.838607 F\n0.887163 0.370224 0.167546 F\n0.953995 0.951058 0.661393 F\n0.460258 0.321110 0.104023 F\n",
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"formula_full": "K2 Re4 O8 F14",
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"updated_at": "2021-11-28T01:35:49.160000Z",
"spacegroup": 13
},
{
"id": "mp-1070631",
"created_at": "2022-09-04T14:42:48.858498Z",
"structure_string": "Sm2 In1 Ni2\n1.0\n1.993596 -7.215783 0.000000\n1.993596 7.215783 0.000000\n0.000000 0.000000 3.725383\nSm In Ni\n2 1 2\ndirect\n0.362155 0.637845 0.500000 Sm\n0.637845 0.362155 0.500000 Sm\n0.000000 0.000000 0.000000 In\n0.199872 0.800128 0.000000 Ni\n0.800128 0.199872 0.000000 Ni\n",
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"formula_full": "Sm2 In1 Ni2",
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{
"id": "mp-1042442",
"created_at": "2022-09-04T14:42:48.864674Z",
"structure_string": "Mg4 Sn6 O16\n1.0\n3.159234 -5.471954 0.000000\n3.159234 5.471954 0.000000\n0.000000 0.000000 9.543046\nMg Sn O\n4 6 16\ndirect\n0.666667 0.333333 0.030433 Mg\n0.333333 0.666667 0.530433 Mg\n0.666667 0.333333 0.405414 Mg\n0.333333 0.666667 0.905414 Mg\n0.671014 0.835507 0.244263 Sn\n0.835507 0.164493 0.744263 Sn\n0.164493 0.328986 0.244263 Sn\n0.835507 0.671014 0.744263 Sn\n0.328986 0.164493 0.744263 Sn\n0.164493 0.835507 0.244263 Sn\n0.830104 0.169896 0.142879 O\n0.660209 0.830104 0.642879 O\n0.169896 0.339791 0.642879 O\n0.830104 0.660209 0.142879 O\n0.339791 0.169896 0.142879 O\n0.169896 0.830104 0.642879 O\n0.518239 0.481761 0.871450 O\n0.036479 0.518239 0.371450 O\n0.481761 0.963521 0.371450 O\n0.518239 0.036479 0.871450 O\n0.000000 0.000000 0.357779 O\n0.000000 0.000000 0.857779 O\n0.333333 0.666667 0.124101 O\n0.963521 0.481761 0.871450 O\n0.481761 0.518239 0.371450 O\n0.666667 0.333333 0.624101 O\n",
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"formula_full": "Mg4 Sn6 O16",
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{
"id": "mp-1211540",
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"structure_string": "K4 Y8 Cl28\n1.0\n12.665925 0.000000 0.000000\n0.000000 6.975496 0.000000\n0.000000 0.201624 13.548336\nK Y Cl\n4 8 28\ndirect\n0.200439 0.751408 0.037464 K\n0.799561 0.248592 0.962536 K\n0.700439 0.248592 0.462536 K\n0.299561 0.751408 0.537464 K\n0.538315 0.776094 0.237724 Y\n0.461685 0.223906 0.762276 Y\n0.038315 0.223906 0.262276 Y\n0.961685 0.776094 0.737724 Y\n0.840583 0.727591 0.248205 Y\n0.159417 0.272409 0.751795 Y\n0.340583 0.272409 0.251795 Y\n0.659417 0.727591 0.748205 Y\n0.974503 0.945727 0.136010 Cl\n0.025497 0.054273 0.863990 Cl\n0.474503 0.054273 0.363990 Cl\n0.525497 0.945727 0.636010 Cl\n0.685965 0.747135 0.388621 Cl\n0.314035 0.252865 0.611379 Cl\n0.185965 0.252865 0.111379 Cl\n0.814035 0.747135 0.888621 Cl\n0.679476 0.516745 0.174833 Cl\n0.320524 0.483255 0.825167 Cl\n0.179476 0.483255 0.325167 Cl\n0.820524 0.516745 0.674833 Cl\n0.925533 0.978299 0.376210 Cl\n0.074467 0.021701 0.623790 Cl\n0.425533 0.021701 0.123790 Cl\n0.574467 0.978299 0.876210 Cl\n0.942899 0.465320 0.131859 Cl\n0.057101 0.534680 0.868141 Cl\n0.442899 0.534680 0.368141 Cl\n0.557101 0.465320 0.631859 Cl\n0.703621 0.997544 0.175528 Cl\n0.296379 0.002456 0.824472 Cl\n0.203621 0.002456 0.324472 Cl\n0.796379 0.997544 0.675528 Cl\n0.912325 0.457025 0.375262 Cl\n0.087675 0.542975 0.624738 Cl\n0.412325 0.542975 0.124738 Cl\n0.587675 0.457025 0.875262 Cl\n",
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{
"id": "mp-1206834",
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"structure_string": "Rb3 Au1 F6\n1.0\n-0.214070 1.218298 -7.255212\n-4.033698 -7.389481 0.667493\n-3.167082 6.585164 -0.869883\nRb Au F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Rb\n0.000000 0.500000 0.500000 Rb\n0.000000 0.000000 0.500000 Rb\n0.000000 0.000000 0.000000 Au\n0.790971 0.074265 0.269685 F\n0.209029 0.925735 0.730315 F\n0.784176 0.796749 0.668172 F\n0.215824 0.203251 0.331828 F\n0.044142 0.767467 0.982686 F\n0.955858 0.232533 0.017314 F\n",
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"formula_full": "Rb3 Au1 F6",
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{
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"structure_string": "Ca4 H8\n1.0\n3.787502 0.000000 0.000000\n0.000000 5.360712 0.000000\n0.000000 0.000000 6.683019\nCa H\n4 8\ndirect\n0.250000 0.748460 0.589310 Ca\n0.250000 0.248460 0.910690 Ca\n0.750000 0.251540 0.410690 Ca\n0.750000 0.751540 0.089310 Ca\n0.250000 0.760057 0.919242 H\n0.250000 0.260057 0.580758 H\n0.750000 0.239943 0.080758 H\n0.750000 0.739943 0.419242 H\n0.250000 0.998219 0.255522 H\n0.250000 0.498219 0.244478 H\n0.750000 0.001781 0.744478 H\n0.750000 0.501781 0.755522 H\n",
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{
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"structure_string": "Ba2 Br4 O12\n1.0\n0.000000 6.217872 6.883654\n4.040721 0.000000 6.883654\n4.040721 6.217872 0.000000\nBa Br O\n2 4 12\ndirect\n0.749210 0.250790 0.250790 Ba\n0.999210 0.500790 0.500790 Ba\n0.483115 0.474308 0.905837 Br\n0.136740 0.905837 0.474308 Br\n0.344163 0.113260 0.766885 Br\n0.775692 0.766885 0.113260 Br\n0.548271 0.346023 0.698875 O\n0.406832 0.698875 0.346023 O\n0.551125 0.843168 0.701729 O\n0.903977 0.701729 0.843168 O\n0.125423 0.135464 0.834231 O\n0.904883 0.834231 0.135464 O\n0.860891 0.524259 0.217613 O\n0.397237 0.217613 0.524259 O\n0.032387 0.852763 0.389109 O\n0.725741 0.389109 0.852763 O\n0.114536 0.124577 0.345117 O\n0.415769 0.345117 0.124577 O\n",
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{
"id": "mp-866824",
"created_at": "2022-09-04T14:42:47.415052Z",
"structure_string": "Ca4 Sn2 S8\n1.0\n3.975926 0.000000 0.000000\n0.000000 7.084992 0.000000\n0.000000 0.000000 11.519154\nCa Sn S\n4 2 8\ndirect\n0.500000 0.414638 0.814899 Ca\n0.500000 0.585362 0.185101 Ca\n0.500000 0.914638 0.685101 Ca\n0.500000 0.085362 0.314899 Ca\n0.000000 0.500000 0.500000 Sn\n0.000000 0.000000 0.000000 Sn\n0.500000 0.264771 0.552360 S\n0.500000 0.735229 0.447640 S\n0.500000 0.764771 0.947640 S\n0.500000 0.235229 0.052360 S\n0.000000 0.132287 0.797957 S\n0.000000 0.867713 0.202043 S\n0.000000 0.632287 0.702043 S\n0.000000 0.367713 0.297957 S\n",
"nsites": 14,
"nelements": 3,
"elements": [
"Ca",
"Sn",
"S"
],
"chemical_system": "Ca-S-Sn",
"density": 3.348080681958375,
"density_atomic": 0.043144932547980075,
"volume": 324.48770164215824,
"volume_molar": 13.957932958414002,
"formula_full": "Ca4 Sn2 S8",
"formula_reduced": "Ca2SnS4",
"formula_anonymous": "AB2C4",
"energy": -72.2445874,
"energy_per_atom": -5.160327671428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -68.2205874,
"band_gap": 0.8674,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036133,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:48.561000Z",
"spacegroup": 55
},
{
"id": "mp-1184023",
"created_at": "2022-09-04T14:42:48.916147Z",
"structure_string": "Ga1 B1 O3\n1.0\n3.364261 0.000000 0.000000\n0.000000 3.364261 0.000000\n0.000000 0.000000 3.364261\nGa B O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500000 B\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
"nelements": 3,
"elements": [
"Ga",
"B",
"O"
],
"chemical_system": "B-Ga-O",
"density": 5.605211383792214,
"density_atomic": 0.1313109553653335,
"volume": 38.07755404786291,
"volume_molar": 4.586167805454764,
"formula_full": "Ga1 B1 O3",
"formula_reduced": "GaBO3",
"formula_anonymous": "ABC3",
"energy": -30.18611407,
"energy_per_atom": -6.037222814,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -28.125114069999995,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0016908,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.869000Z",
"spacegroup": 221
}
]
}