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{
"id": "mp-567224",
"created_at": "2022-09-04T14:46:25.348657Z",
"structure_string": "Mg4 Si8 B48\n1.0\n6.125184 0.000000 0.000000\n0.000000 8.396755 0.000000\n0.000000 0.000000 11.029335\nMg Si B\n4 8 48\ndirect\n0.750000 0.159103 0.429920 Mg\n0.250000 0.659103 0.070080 Mg\n0.750000 0.340897 0.929920 Mg\n0.250000 0.840897 0.570080 Mg\n0.750000 0.632238 0.918453 Si\n0.750000 0.101162 0.084668 Si\n0.750000 0.398838 0.584668 Si\n0.250000 0.898838 0.915332 Si\n0.250000 0.367762 0.081547 Si\n0.750000 0.867762 0.418453 Si\n0.250000 0.132238 0.581547 Si\n0.250000 0.601162 0.415332 Si\n0.015083 0.533060 0.830560 B\n0.092172 0.166404 0.291685 B\n0.984917 0.466940 0.169440 B\n0.750000 0.154621 0.647773 B\n0.017361 0.030212 0.173013 B\n0.090989 0.833457 0.212952 B\n0.750000 0.345379 0.147773 B\n0.750000 0.648786 0.346539 B\n0.250000 0.845379 0.352227 B\n0.409011 0.833457 0.212952 B\n0.750000 0.943003 0.597265 B\n0.407828 0.166404 0.291685 B\n0.250000 0.056997 0.402735 B\n0.015083 0.966940 0.330560 B\n0.592172 0.833596 0.708315 B\n0.090989 0.666543 0.712952 B\n0.482639 0.469788 0.673013 B\n0.409011 0.666543 0.712952 B\n0.590989 0.333457 0.287048 B\n0.017361 0.469788 0.673013 B\n0.517361 0.969788 0.826987 B\n0.907828 0.666404 0.208315 B\n0.484917 0.533060 0.830560 B\n0.750000 0.445630 0.399289 B\n0.515083 0.033060 0.669440 B\n0.250000 0.945630 0.100711 B\n0.750000 0.851214 0.846539 B\n0.590989 0.166543 0.787048 B\n0.984917 0.033060 0.669440 B\n0.250000 0.351214 0.653461 B\n0.982639 0.969788 0.826987 B\n0.909011 0.333457 0.287048 B\n0.750000 0.054370 0.899289 B\n0.982639 0.530212 0.326987 B\n0.092172 0.333596 0.791685 B\n0.515083 0.466940 0.169440 B\n0.407828 0.333596 0.791685 B\n0.482639 0.030212 0.173013 B\n0.484917 0.966940 0.330560 B\n0.909011 0.166543 0.787048 B\n0.250000 0.554370 0.600711 B\n0.250000 0.148786 0.153461 B\n0.517361 0.530212 0.326987 B\n0.592172 0.666404 0.208315 B\n0.907828 0.833596 0.708315 B\n0.750000 0.556997 0.097265 B\n0.250000 0.654621 0.852227 B\n0.250000 0.443003 0.902735 B\n",
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"elements": [
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],
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"updated_at": "2021-11-28T01:37:33.355000Z",
"spacegroup": 62
},
{
"id": "mp-1200408",
"created_at": "2022-09-04T14:46:25.167435Z",
"structure_string": "Sr2 Mo4 Se4 O22\n1.0\n8.101713 0.000000 0.000000\n-3.195593 -7.635686 0.000000\n-3.705032 0.374832 -8.154924\nSr Mo Se O\n2 4 4 22\ndirect\n0.569493 0.773684 0.524210 Sr\n0.430507 0.226316 0.475790 Sr\n0.724017 0.620546 0.194514 Mo\n0.275983 0.379454 0.805486 Mo\n0.718550 0.031077 0.951350 Mo\n0.281450 0.968923 0.048650 Mo\n0.750827 0.448968 0.855358 Se\n0.249173 0.551032 0.144642 Se\n0.761111 0.222209 0.312685 Se\n0.238889 0.777791 0.687315 Se\n0.945091 0.609513 0.220740 O\n0.054909 0.390487 0.779260 O\n0.762903 0.710711 0.378848 O\n0.237097 0.289289 0.621152 O\n0.729592 0.827923 0.075470 O\n0.270408 0.172077 0.924530 O\n0.640228 0.367486 0.284481 O\n0.359772 0.632514 0.715519 O\n0.596881 0.478463 0.936716 O\n0.403119 0.521537 0.063284 O\n0.942293 0.189293 0.069508 O\n0.057707 0.810707 0.930492 O\n0.746015 0.964369 0.788049 O\n0.253985 0.035631 0.211951 O\n0.623884 0.221518 0.806863 O\n0.376116 0.778482 0.193137 O\n0.602813 0.092696 0.126765 O\n0.397187 0.907304 0.873235 O\n0.667094 0.515030 0.662865 O\n0.332906 0.484970 0.337135 O\n0.681741 0.098172 0.450179 O\n0.318259 0.901828 0.549821 O\n",
"nsites": 32,
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"elements": [
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"O"
],
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"density": 4.0381971590468995,
"density_atomic": 0.06343152390688961,
"volume": 504.48102188073597,
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"formula_full": "Sr2 Mo4 Se4 O22",
"formula_reduced": "SrMo2Se2O11",
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"spacegroup": 2
},
{
"id": "mp-1077234",
"created_at": "2022-09-04T14:46:24.331528Z",
"structure_string": "Mg4 Ru2\n1.0\n3.386408 -4.168334 0.000000\n3.386408 4.168334 0.000000\n0.000000 0.000000 4.450988\nMg Ru\n4 2\ndirect\n0.416123 0.124025 0.750000 Mg\n0.124025 0.416123 0.250000 Mg\n0.583877 0.875975 0.250000 Mg\n0.875975 0.583877 0.750000 Mg\n0.924510 0.075490 0.750000 Ru\n0.075490 0.924510 0.250000 Ru\n",
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"volume": 125.65744106091881,
"volume_molar": 12.61211329350428,
"formula_full": "Mg4 Ru2",
"formula_reduced": "Mg2Ru",
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"updated_at": "2021-11-28T01:37:33.355000Z",
"spacegroup": 63
},
{
"id": "mp-632684",
"created_at": "2022-09-04T14:46:25.397103Z",
"structure_string": "Na2 P2 H6 N2 O6\n1.0\n2.903129 -5.028367 0.000000\n2.903129 5.028367 0.000000\n0.000000 0.000000 6.141052\nNa P H N O\n2 2 6 2 6\ndirect\n0.000000 0.000000 0.499307 Na\n0.000000 0.000000 0.999307 Na\n0.666667 0.333333 0.807647 P\n0.333333 0.666667 0.307647 P\n0.844988 0.491769 0.162469 H\n0.646781 0.155012 0.162469 H\n0.508231 0.353219 0.162469 H\n0.155012 0.508231 0.662469 H\n0.353219 0.844988 0.662469 H\n0.491769 0.646781 0.662469 H\n0.666667 0.333333 0.101767 N\n0.333333 0.666667 0.601767 N\n0.374823 0.147964 0.749994 O\n0.773141 0.625177 0.749994 O\n0.852036 0.226859 0.749994 O\n0.625177 0.852036 0.249994 O\n0.226859 0.374823 0.249994 O\n0.147964 0.773141 0.249994 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 2.2041020692260593,
"density_atomic": 0.10039369366393452,
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"formula_full": "Na2 P2 H6 N2 O6",
"formula_reduced": "NaPH3NO3",
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"updated_at": "2021-11-28T01:37:35.031000Z",
"spacegroup": 173
},
{
"id": "mp-23012",
"created_at": "2022-09-04T14:46:23.703847Z",
"structure_string": "Bi4 Pd6 S4\n1.0\n-4.227759 4.227759 4.227759\n4.227759 -4.227759 4.227759\n4.227759 4.227759 -4.227759\nBi Pd S\n4 6 4\ndirect\n0.007412 0.500000 0.000000 Bi\n0.492588 0.492588 0.492588 Bi\n0.000000 0.007412 0.500000 Bi\n0.500000 0.000000 0.007412 Bi\n0.529175 0.750000 0.279175 Pd\n0.279175 0.529175 0.750000 Pd\n0.250000 0.220825 0.970825 Pd\n0.220825 0.970825 0.250000 Pd\n0.750000 0.279175 0.529175 Pd\n0.970825 0.250000 0.220825 Pd\n0.553968 0.500000 0.000000 S\n0.500000 0.000000 0.553968 S\n0.946032 0.946032 0.946032 S\n0.000000 0.553968 0.500000 S\n",
"nsites": 14,
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"elements": [
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"Pd",
"S"
],
"chemical_system": "Bi-Pd-S",
"density": 8.804629964463052,
"density_atomic": 0.04631667517250082,
"volume": 302.26694700901356,
"volume_molar": 13.002100728455291,
"formula_full": "Bi4 Pd6 S4",
"formula_reduced": "Bi2Pd3S2",
"formula_anonymous": "A2B2C3",
"energy": -70.30044315,
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"updated_at": "2021-11-28T01:37:31.220000Z",
"spacegroup": 199
},
{
"id": "mp-555399",
"created_at": "2022-09-04T14:46:25.102757Z",
"structure_string": "Sr2 Fe6 P6 O24\n1.0\n-3.309440 5.293773 6.807697\n3.309440 -5.293773 6.807697\n3.309440 5.293773 -6.807697\nSr Fe P O\n2 6 6 24\ndirect\n0.750000 0.149766 0.399766 Sr\n0.250000 0.850234 0.600234 Sr\n0.617558 0.617558 0.500000 Fe\n0.382442 0.382442 0.500000 Fe\n0.117558 0.617558 0.000000 Fe\n0.882442 0.382442 0.000000 Fe\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.323490 0.823490 0.000000 P\n0.750000 0.655601 0.905601 P\n0.176510 0.176510 0.500000 P\n0.676510 0.176510 0.000000 P\n0.250000 0.344399 0.094399 P\n0.823490 0.823490 0.500000 P\n0.573502 0.931677 0.777554 O\n0.073502 0.295948 0.641825 O\n0.842469 0.883896 0.041427 O\n0.345877 0.704052 0.777554 O\n0.139461 0.204318 0.342198 O\n0.342469 0.301042 0.958573 O\n0.637880 0.702737 0.342198 O\n0.860539 0.795682 0.657802 O\n0.366170 0.489575 0.355745 O\n0.154123 0.931677 0.358175 O\n0.639461 0.297263 0.935143 O\n0.633830 0.510425 0.644255 O\n0.862120 0.204318 0.064857 O\n0.845877 0.068323 0.641825 O\n0.360539 0.702737 0.064857 O\n0.362120 0.297263 0.657802 O\n0.657531 0.698958 0.041427 O\n0.926498 0.704052 0.358175 O\n0.157531 0.116103 0.958573 O\n0.866170 0.510425 0.876595 O\n0.133830 0.489575 0.123405 O\n0.137880 0.795682 0.935143 O\n0.654123 0.295948 0.222446 O\n0.426498 0.068323 0.222446 O\n",
"nsites": 38,
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"elements": [
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"P",
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],
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"density": 3.759658307704084,
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"volume": 477.06772401538194,
"volume_molar": 7.560444700193322,
"formula_full": "Sr2 Fe6 P6 O24",
"formula_reduced": "SrFe3(PO4)3",
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"spacegroup": 74
},
{
"id": "mp-568484",
"created_at": "2022-09-04T14:46:25.441036Z",
"structure_string": "La12 C4 Br20\n1.0\n5.493873 7.198907 0.000000\n-5.493873 7.198907 0.000000\n0.000000 4.245750 14.062541\nLa C Br\n12 4 20\ndirect\n0.620694 0.660905 0.594171 La\n0.989649 0.712496 0.673957 La\n0.320285 0.985022 0.086792 La\n0.010351 0.287504 0.326043 La\n0.679715 0.014978 0.913208 La\n0.014978 0.679715 0.413208 La\n0.985022 0.320285 0.586792 La\n0.712496 0.989649 0.173957 La\n0.379306 0.339095 0.405829 La\n0.660905 0.620694 0.094171 La\n0.339095 0.379306 0.905829 La\n0.287504 0.010351 0.826043 La\n0.111206 0.395269 0.420755 C\n0.888794 0.604731 0.579245 C\n0.395269 0.111206 0.920755 C\n0.604731 0.888794 0.079245 C\n0.976624 0.023376 0.750000 Br\n0.881331 0.636865 0.227776 Br\n0.636865 0.881331 0.727776 Br\n0.360410 0.639590 0.250000 Br\n0.663965 0.878270 0.407717 Br\n0.381359 0.700850 0.981943 Br\n0.697225 0.302775 0.250000 Br\n0.299150 0.618641 0.518057 Br\n0.639590 0.360410 0.750000 Br\n0.121730 0.336035 0.092283 Br\n0.302775 0.697225 0.750000 Br\n0.878270 0.663965 0.907717 Br\n0.363135 0.118669 0.272224 Br\n0.000000 0.000000 0.000000 Br\n0.023376 0.976624 0.250000 Br\n0.618641 0.299150 0.018057 Br\n0.336035 0.121730 0.592283 Br\n0.700850 0.381359 0.481943 Br\n0.118669 0.363135 0.772224 Br\n0.000000 0.000000 0.500000 Br\n",
"nsites": 36,
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"elements": [
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"C",
"Br"
],
"chemical_system": "Br-C-La",
"density": 4.9457258813820175,
"density_atomic": 0.03236409926684225,
"volume": 1112.3436405005348,
"volume_molar": 18.607472157180712,
"formula_full": "La12 C4 Br20",
"formula_reduced": "La3CBr5",
"formula_anonymous": "AB3C5",
"energy": -199.16857799,
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"spacegroup": 15
},
{
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"created_at": "2022-09-04T14:46:25.509633Z",
"structure_string": "Ni2 Xe8 F56\n1.0\n2.862441 12.408274 0.000000\n-2.862441 12.408274 0.000000\n0.000000 9.541178 15.308071\nNi Xe F\n2 8 56\ndirect\n0.000000 0.000000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.407668 0.778486 0.286249 Xe\n0.778486 0.407668 0.786249 Xe\n0.221514 0.592332 0.213751 Xe\n0.227654 0.098896 0.449152 Xe\n0.098896 0.227654 0.949152 Xe\n0.901104 0.772346 0.050848 Xe\n0.772346 0.901104 0.550848 Xe\n0.592332 0.221514 0.713751 Xe\n0.275834 0.061055 0.219507 F\n0.565885 0.481035 0.316314 F\n0.938945 0.724166 0.280493 F\n0.434115 0.518965 0.683686 F\n0.376904 0.877869 0.001108 F\n0.014292 0.903596 0.218321 F\n0.694298 0.838287 0.043374 F\n0.446103 0.103520 0.596103 F\n0.481035 0.565885 0.816314 F\n0.255287 0.526316 0.332464 F\n0.086037 0.820639 0.961209 F\n0.455499 0.814878 0.374944 F\n0.473684 0.744713 0.167536 F\n0.975995 0.170634 0.406088 F\n0.161713 0.305702 0.456626 F\n0.327738 0.948652 0.566819 F\n0.258750 0.728806 0.058674 F\n0.526316 0.255287 0.832464 F\n0.672262 0.051348 0.433181 F\n0.096404 0.985708 0.281679 F\n0.443249 0.257035 0.249760 F\n0.829366 0.024005 0.093912 F\n0.820639 0.086037 0.461209 F\n0.903596 0.014292 0.718321 F\n0.728806 0.258750 0.558674 F\n0.170634 0.975995 0.906088 F\n0.838287 0.694298 0.543374 F\n0.742965 0.556751 0.250240 F\n0.544501 0.185122 0.625056 F\n0.257035 0.443249 0.749760 F\n0.985708 0.096404 0.781679 F\n0.556751 0.742965 0.750240 F\n0.896480 0.553897 0.903897 F\n0.305702 0.161713 0.956626 F\n0.125436 0.296283 0.331623 F\n0.703717 0.874564 0.168377 F\n0.061055 0.275834 0.719507 F\n0.948652 0.327738 0.066819 F\n0.623096 0.122131 0.998892 F\n0.874564 0.703717 0.668377 F\n0.024005 0.829366 0.593912 F\n0.744713 0.473684 0.667536 F\n0.724166 0.938945 0.780493 F\n0.741250 0.271194 0.941326 F\n0.271194 0.741250 0.441326 F\n0.518965 0.434115 0.183686 F\n0.051348 0.672262 0.933181 F\n0.103520 0.446103 0.096103 F\n0.553897 0.896480 0.403897 F\n0.179361 0.913963 0.538791 F\n0.185122 0.544501 0.125056 F\n0.296283 0.125436 0.831623 F\n0.122131 0.623096 0.498892 F\n0.913963 0.179361 0.038791 F\n0.814878 0.455499 0.874944 F\n0.877869 0.376904 0.501108 F\n",
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