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{
"id": "mp-1188244",
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"structure_string": "Lu8 Re4 C8\n1.0\n4.989328 0.000000 0.000000\n0.000000 6.482753 0.000000\n0.000000 0.000000 9.677060\nLu Re C\n8 4 8\ndirect\n0.250000 0.820456 0.942961 Lu\n0.250000 0.320456 0.557039 Lu\n0.750000 0.179544 0.057039 Lu\n0.750000 0.679544 0.442961 Lu\n0.250000 0.467202 0.218729 Lu\n0.250000 0.967202 0.281271 Lu\n0.750000 0.532798 0.781271 Lu\n0.750000 0.032798 0.718729 Lu\n0.250000 0.279785 0.869442 Re\n0.250000 0.779785 0.630558 Re\n0.750000 0.720215 0.130558 Re\n0.750000 0.220215 0.369442 Re\n0.250000 0.046549 0.740525 C\n0.250000 0.546549 0.759475 C\n0.750000 0.953451 0.259475 C\n0.750000 0.453451 0.240525 C\n0.250000 0.672485 0.443677 C\n0.250000 0.172485 0.056323 C\n0.750000 0.327515 0.556323 C\n0.750000 0.827515 0.943677 C\n",
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{
"id": "mp-766210",
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"structure_string": "Li4 Ni8 P8 O32\n1.0\n5.053174 0.000000 0.000000\n0.000000 8.437473 0.000000\n0.000000 2.694124 16.382839\nLi Ni P O\n4 8 8 32\ndirect\n0.329629 0.008423 0.251862 Li\n0.670371 0.008423 0.751862 Li\n0.832941 0.611452 0.494369 Li\n0.167059 0.611452 0.994369 Li\n0.331291 0.364452 0.124582 Ni\n0.668709 0.364452 0.624582 Ni\n0.190900 0.471066 0.364141 Ni\n0.809100 0.471066 0.864141 Ni\n0.692205 0.875341 0.118402 Ni\n0.307795 0.875341 0.618402 Ni\n0.823561 0.973296 0.373370 Ni\n0.176439 0.973296 0.873370 Ni\n0.819840 0.180607 0.188199 P\n0.180160 0.180607 0.688199 P\n0.693809 0.293367 0.433026 P\n0.306191 0.293367 0.933026 P\n0.193163 0.685892 0.182289 P\n0.806837 0.685892 0.682289 P\n0.317952 0.789467 0.432653 P\n0.682048 0.789467 0.932653 P\n0.749863 0.091620 0.114114 O\n0.705835 0.072285 0.265226 O\n0.775227 0.116652 0.451445 O\n0.124486 0.193450 0.197022 O\n0.250137 0.091620 0.614114 O\n0.294165 0.072285 0.765226 O\n0.271158 0.381019 0.006858 O\n0.398029 0.297647 0.403250 O\n0.224773 0.116652 0.951445 O\n0.689946 0.346365 0.168475 O\n0.875514 0.193450 0.697022 O\n0.852655 0.390580 0.360003 O\n0.728842 0.381019 0.506858 O\n0.601971 0.297647 0.903250 O\n0.310054 0.346365 0.668475 O\n0.244965 0.597468 0.109561 O\n0.279689 0.578118 0.261810 O\n0.147345 0.390580 0.860003 O\n0.183338 0.620011 0.437401 O\n0.896879 0.732360 0.189173 O\n0.755035 0.597468 0.609561 O\n0.720311 0.578118 0.761810 O\n0.763899 0.846028 0.012766 O\n0.620483 0.774690 0.423574 O\n0.816662 0.620011 0.937401 O\n0.356059 0.846577 0.169991 O\n0.103121 0.732360 0.689173 O\n0.196993 0.907617 0.360128 O\n0.236101 0.846028 0.512766 O\n0.379517 0.774690 0.923574 O\n0.643941 0.846577 0.669991 O\n0.803007 0.907617 0.860128 O\n",
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"elements": [
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"P",
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],
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"formula_full": "Li4 Ni8 P8 O32",
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"energy": -366.00981497,
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"spacegroup": 7
},
{
"id": "mp-729018",
"created_at": "2022-09-04T14:40:19.144805Z",
"structure_string": "V4 Cu2 H12 N4 O12\n1.0\n5.713789 0.000000 0.000000\n0.000000 5.645539 0.000000\n0.000000 0.274087 11.601254\nV Cu H N O\n4 2 12 4 12\ndirect\n0.050350 0.996989 0.500615 V\n0.949650 0.996989 0.000615 V\n0.048283 0.531025 0.322502 V\n0.951717 0.531025 0.822501 V\n0.501059 0.761339 0.160520 Cu\n0.498941 0.761339 0.660520 Cu\n0.664734 0.152405 0.239874 H\n0.335266 0.152405 0.739874 H\n0.638673 0.945130 0.342550 H\n0.361327 0.945130 0.842550 H\n0.403780 0.093611 0.296297 H\n0.596220 0.093611 0.796297 H\n0.506647 0.557393 0.467633 H\n0.493353 0.557393 0.967633 H\n0.734030 0.464713 0.544592 H\n0.265970 0.464713 0.044592 H\n0.473699 0.347527 0.567793 H\n0.526301 0.347527 0.067793 H\n0.558606 0.019596 0.271436 N\n0.441394 0.019596 0.771436 N\n0.559163 0.503136 0.548610 N\n0.440837 0.503136 0.048610 N\n0.930688 0.760062 0.414080 O\n0.069312 0.760062 0.914080 O\n0.336940 0.945445 0.537845 O\n0.663060 0.945445 0.037845 O\n0.883295 0.025544 0.615391 O\n0.116705 0.025544 0.115391 O\n0.334509 0.588189 0.286790 O\n0.665491 0.588189 0.786790 O\n0.030951 0.259947 0.408557 O\n0.969049 0.259947 0.908557 O\n0.879527 0.515361 0.206973 O\n0.120473 0.515361 0.706973 O\n",
"nsites": 34,
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"elements": [
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"H",
"N",
"O"
],
"chemical_system": "Cu-H-N-O-V",
"density": 2.6222983572710947,
"density_atomic": 0.09085406662662106,
"volume": 374.22650699531476,
"volume_molar": 6.628366768379148,
"formula_full": "V4 Cu2 H12 N4 O12",
"formula_reduced": "V2CuH6(NO3)2",
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"energy": -222.69801491,
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"updated_at": "2021-11-28T01:34:52.849000Z",
"spacegroup": 7
},
{
"id": "mp-771776",
"created_at": "2022-09-04T14:40:19.147640Z",
"structure_string": "Li2 Cr3 Ni1 O8\n1.0\n5.151561 -2.933317 0.000000\n5.151561 2.933317 0.000000\n3.481320 0.000000 4.798264\nLi Cr Ni O\n2 3 1 8\ndirect\n0.125069 0.125069 0.125069 Li\n0.874931 0.874931 0.874931 Li\n0.000000 0.500000 0.500000 Cr\n0.500000 0.500000 0.000000 Cr\n0.500000 0.000000 0.500000 Cr\n0.500000 0.500000 0.500000 Ni\n0.260308 0.260308 0.260308 O\n0.254279 0.706824 0.254279 O\n0.254279 0.254279 0.706824 O\n0.706824 0.254279 0.254279 O\n0.293176 0.745721 0.745721 O\n0.745721 0.745721 0.293176 O\n0.745721 0.293176 0.745721 O\n0.739692 0.739692 0.739692 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.082896755612504,
"density_atomic": 0.09654194740638913,
"volume": 145.01468404265358,
"volume_molar": 6.237848854084184,
"formula_full": "Li2 Cr3 Ni1 O8",
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"energy": -106.4132455,
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},
{
"id": "mp-1209079",
"created_at": "2022-09-04T14:40:19.150301Z",
"structure_string": "Sc8 Si4 O20\n1.0\n0.000000 -6.483771 0.000000\n5.917301 -3.241886 -3.610457\n5.891956 -3.241886 6.301546\nSc Si O\n8 4 20\ndirect\n0.704095 0.602211 0.476095 Sc\n0.295905 0.397789 0.523905 Sc\n0.782402 0.897789 0.023905 Sc\n0.217598 0.102211 0.976095 Sc\n0.518226 0.562111 0.158385 Sc\n0.481774 0.437889 0.841615 Sc\n0.238723 0.937889 0.341615 Sc\n0.761277 0.062111 0.658385 Sc\n0.721286 0.058013 0.307929 Si\n0.278714 0.941987 0.692071 Si\n0.087228 0.441987 0.192071 Si\n0.912772 0.558013 0.807929 Si\n0.580012 0.908682 0.337509 O\n0.419988 0.091318 0.662491 O\n0.826203 0.591318 0.162491 O\n0.173797 0.408682 0.837509 O\n0.416534 0.862244 0.102410 O\n0.583466 0.137756 0.897590 O\n0.381189 0.637756 0.397590 O\n0.618811 0.362244 0.602410 O\n0.545299 0.284363 0.318093 O\n0.454701 0.715637 0.681907 O\n0.147755 0.215637 0.181907 O\n0.852245 0.784363 0.818093 O\n0.283339 0.531280 0.061125 O\n0.716661 0.468720 0.938875 O\n0.875743 0.968720 0.438875 O\n0.124257 0.031280 0.561125 O\n0.898237 0.035222 0.132251 O\n0.101763 0.964778 0.867749 O\n0.065710 0.464778 0.367749 O\n0.934290 0.535222 0.632251 O\n",
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"formula_full": "Sc8 Si4 O20",
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"spacegroup": 15
},
{
"id": "mp-1244934",
"created_at": "2022-09-04T14:40:19.153762Z",
"structure_string": "Ga50 N50\n1.0\n11.231575 0.566771 0.014541\n0.552065 12.410931 -0.310176\n0.025548 -0.301053 11.399489\nGa N\n50 50\ndirect\n0.066153 0.690940 0.631082 Ga\n0.291099 0.672098 0.352073 Ga\n0.018427 0.568920 0.055816 Ga\n0.831353 0.755604 0.579091 Ga\n0.167087 0.212531 0.179211 Ga\n0.519111 0.521874 0.768114 Ga\n0.423962 0.748660 0.816984 Ga\n0.128804 0.009448 0.099261 Ga\n0.455383 0.456143 0.510980 Ga\n0.933299 0.128695 0.215707 Ga\n0.222659 0.938500 0.833569 Ga\n0.212506 0.170273 0.875657 Ga\n0.775710 0.445709 0.903200 Ga\n0.879629 0.325961 0.069133 Ga\n0.088560 0.310389 0.381035 Ga\n0.514547 0.961722 0.815742 Ga\n0.892744 0.114797 0.492029 Ga\n0.548117 0.616170 0.034743 Ga\n0.615694 0.545953 0.399464 Ga\n0.839556 0.002354 0.657919 Ga\n0.021657 0.718228 0.315065 Ga\n0.562308 0.704426 0.272879 Ga\n0.936429 0.348826 0.625443 Ga\n0.584604 0.151508 0.958935 Ga\n0.421856 0.253081 0.286632 Ga\n0.546905 0.883827 0.067536 Ga\n0.143961 0.472298 0.212556 Ga\n0.887831 0.553470 0.463761 Ga\n0.376415 0.862334 0.568542 Ga\n0.833124 0.975732 0.984753 Ga\n0.949376 0.587463 0.778868 Ga\n0.682039 0.309305 0.618879 Ga\n0.991240 0.167352 0.731385 Ga\n0.151636 0.515802 0.489831 Ga\n0.400793 0.060414 0.061563 Ga\n0.986447 0.177436 0.956950 Ga\n0.652449 0.891788 0.631158 Ga\n0.673118 0.684756 0.857261 Ga\n0.306824 0.631747 0.605562 Ga\n0.808668 0.558194 0.186450 Ga\n0.820929 0.346164 0.358005 Ga\n0.791420 0.762613 0.108378 Ga\n0.021761 0.908114 0.753708 Ga\n0.426538 0.281623 0.734632 Ga\n0.343591 0.879082 0.296058 Ga\n0.248413 0.603133 0.919001 Ga\n0.071335 0.923078 0.299477 Ga\n0.547851 0.704850 0.554168 Ga\n0.745659 0.561312 0.634337 Ga\n0.963797 0.776335 0.903738 Ga\n0.269693 0.125838 0.524325 N\n0.578326 0.213483 0.807085 N\n0.603951 0.101436 0.263394 N\n0.960963 0.050949 0.350956 N\n0.953494 0.695607 0.470763 N\n0.069033 0.628809 0.909444 N\n0.785864 0.499855 0.338549 N\n0.357633 0.613364 0.777663 N\n0.696684 0.940721 0.402653 N\n0.249204 0.773644 0.003785 N\n0.603631 0.642281 0.705925 N\n0.532922 0.756421 0.945826 N\n0.240043 0.367800 0.449943 N\n0.841183 0.457195 0.741901 N\n0.136262 0.389265 0.786647 N\n0.346721 0.335058 0.459319 N\n0.742157 0.089047 0.893180 N\n0.511926 0.083229 0.555021 N\n0.005339 0.429651 0.496011 N\n0.675259 0.656862 0.143874 N\n0.392123 0.537531 0.201100 N\n0.353180 0.455097 0.197612 N\n0.389341 0.369988 0.938391 N\n0.924461 0.675523 0.176685 N\n0.168803 0.900500 0.505450 N\n0.246522 0.032329 0.971367 N\n0.622747 0.528874 0.904808 N\n0.487382 0.831414 0.214545 N\n0.098562 0.942475 0.567940 N\n0.605722 0.362085 0.221005 N\n0.546025 0.148736 0.503336 N\n0.956761 0.055251 0.057163 N\n0.728861 0.867625 0.346340 N\n0.860590 0.270269 0.218532 N\n0.336582 0.175117 0.174129 N\n0.148691 0.591238 0.335651 N\n0.224936 0.806079 0.097048 N\n0.602183 0.380537 0.125346 N\n0.676056 0.193206 0.744118 N\n0.877179 0.477576 0.046570 N\n0.724342 0.896358 0.063741 N\n0.172937 0.156351 0.538095 N\n0.679227 0.105097 0.198904 N\n0.212570 0.412266 0.731866 N\n0.808062 0.276922 0.506057 N\n0.532097 0.391224 0.656566 N\n0.370384 0.885655 0.752719 N\n0.763619 0.123287 0.787188 N\n0.312937 0.347876 0.993586 N\n0.835325 0.690060 0.870062 N\n",
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},
{
"id": "mp-1022471",
"created_at": "2022-09-04T14:40:19.157401Z",
"structure_string": "Mg12 Zr2 Ni2\n1.0\n4.839609 0.000000 0.000000\n0.000000 6.086549 0.000000\n0.000000 0.000000 11.083311\nMg Zr Ni\n12 2 2\ndirect\n0.000000 0.255432 0.074403 Mg\n0.000000 0.744568 0.074403 Mg\n0.000000 0.000000 0.333110 Mg\n0.500000 0.744826 0.420591 Mg\n0.500000 0.255174 0.420591 Mg\n0.500000 0.000000 0.174179 Mg\n0.000000 0.755432 0.574403 Mg\n0.000000 0.244568 0.574403 Mg\n0.000000 0.500000 0.833110 Mg\n0.500000 0.244826 0.920591 Mg\n0.500000 0.755174 0.920591 Mg\n0.500000 0.500000 0.674179 Mg\n0.000000 0.500000 0.309870 Zr\n0.000000 0.000000 0.809870 Zr\n0.500000 0.500000 0.192852 Ni\n0.500000 0.000000 0.692852 Ni\n",
"nsites": 16,
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{
"id": "mp-1009014",
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"structure_string": "Li1 Cu1 O1\n1.0\n0.000000 2.466295 2.466295\n2.466295 0.000000 2.466295\n2.466295 2.466295 0.000000\nLi Cu O\n1 1 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 O\n",
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