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{
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{
"id": "mp-11513",
"created_at": "2022-09-04T14:44:53.604983Z",
"structure_string": "Nb1 Ni3\n1.0\n-1.818498 1.818498 3.758476\n1.818498 -1.818498 3.758476\n1.818498 1.818498 -3.758476\nNb Ni\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Ni\n0.750000 0.250000 0.500000 Ni\n0.250000 0.750000 0.500000 Ni\n",
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"volume": 49.71614296348643,
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{
"id": "mp-849633",
"created_at": "2022-09-04T14:44:53.627133Z",
"structure_string": "Li4 Mn8 P16 O56\n1.0\n9.656881 -0.042073 0.187447\n0.083059 9.703103 0.083397\n-2.138972 0.098201 11.012343\nLi Mn P O\n4 8 16 56\ndirect\n0.599179 0.029939 0.496130 Li\n0.914847 0.910581 0.985738 Li\n0.846470 0.574484 0.470292 Li\n0.899991 0.287123 0.547873 Li\n0.201471 0.929288 0.661500 Mn\n0.280717 0.230819 0.839668 Mn\n0.221275 0.726178 0.163148 Mn\n0.304251 0.429609 0.340644 Mn\n0.696421 0.575345 0.676368 Mn\n0.770378 0.281242 0.831569 Mn\n0.712366 0.768154 0.165633 Mn\n0.806918 0.066566 0.329001 Mn\n0.022411 0.446945 0.750641 P\n0.119105 0.715290 0.878358 P\n0.072972 0.928577 0.248124 P\n0.132932 0.151789 0.427253 P\n0.374701 0.650591 0.577480 P\n0.427036 0.423694 0.754491 P\n0.529220 0.063068 0.760375 P\n0.381977 0.214867 0.123572 P\n0.610692 0.791603 0.890930 P\n0.474157 0.940616 0.251394 P\n0.567120 0.566838 0.242236 P\n0.628814 0.340541 0.415190 P\n0.874197 0.851537 0.575939 P\n0.933586 0.069512 0.756656 P\n0.885968 0.289556 0.114282 P\n0.973105 0.560267 0.238619 P\n0.020645 0.429671 0.618363 O\n0.027390 0.842404 0.563752 O\n0.084843 0.073079 0.727897 O\n0.096526 0.336309 0.837510 O\n0.099004 0.589581 0.786845 O\n0.195556 0.824661 0.812866 O\n0.213056 0.666199 0.996844 O\n0.030463 0.250334 0.088046 O\n0.137749 0.070251 0.301635 O\n0.078039 0.918801 0.114218 O\n0.124915 0.552165 0.206745 O\n0.187546 0.295887 0.405169 O\n0.168310 0.808081 0.307437 O\n0.219078 0.068250 0.530536 O\n0.292873 0.573750 0.471019 O\n0.332390 0.306643 0.691421 O\n0.324467 0.795704 0.598691 O\n0.378025 0.053320 0.791150 O\n0.360944 0.566838 0.701856 O\n0.408505 0.404530 0.885858 O\n0.464521 0.759018 0.917314 O\n0.289795 0.167194 0.005582 O\n0.310996 0.326680 0.186974 O\n0.399928 0.087897 0.216241 O\n0.415476 0.570774 0.269173 O\n0.390652 0.836157 0.166577 O\n0.538646 0.090427 0.631813 O\n0.479094 0.338551 0.437071 O\n0.534926 0.650623 0.573137 O\n0.478253 0.923610 0.384159 O\n0.614954 0.162144 0.851831 O\n0.581781 0.420628 0.731191 O\n0.599842 0.912363 0.792182 O\n0.675409 0.670676 0.835221 O\n0.714075 0.844296 0.003656 O\n0.526221 0.255550 0.097275 O\n0.582316 0.596222 0.111905 O\n0.631331 0.418409 0.285821 O\n0.625823 0.946227 0.216367 O\n0.680994 0.191701 0.397441 O\n0.668110 0.676136 0.312805 O\n0.731831 0.418264 0.508982 O\n0.782959 0.936605 0.474492 O\n0.841819 0.192005 0.692083 O\n0.816213 0.705653 0.594862 O\n0.864119 0.459583 0.778114 O\n0.917310 0.075124 0.887358 O\n0.861757 0.930283 0.700125 O\n0.975479 0.760315 0.898849 O\n0.791203 0.343087 0.997823 O\n0.817898 0.171779 0.175680 O\n0.901059 0.411646 0.209143 O\n0.887224 0.665067 0.150962 O\n0.919998 0.922567 0.275964 O\n0.975865 0.163492 0.436403 O\n0.972947 0.581509 0.369540 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.9801418269494913,
"density_atomic": 0.08110188797964096,
"volume": 1035.7342115276842,
"volume_molar": 7.425401442580154,
"formula_full": "Li4 Mn8 P16 O56",
"formula_reduced": "LiMn2(P2O7)2",
"formula_anonymous": "AB2C4D14",
"energy": -644.7142818,
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"updated_at": "2021-11-28T01:36:44.664000Z",
"spacegroup": 1
},
{
"id": "mp-1209631",
"created_at": "2022-09-04T14:44:53.645949Z",
"structure_string": "Pr20 Co4 Sb8\n1.0\n8.391911 0.000000 0.000000\n0.000000 8.960584 0.000000\n0.000000 0.000000 12.991635\nPr Co Sb\n20 4 8\ndirect\n0.831430 0.750000 0.797021 Pr\n0.168570 0.250000 0.202979 Pr\n0.331430 0.250000 0.702979 Pr\n0.668570 0.750000 0.297021 Pr\n0.351929 0.750000 0.687825 Pr\n0.648071 0.250000 0.312175 Pr\n0.851929 0.250000 0.812175 Pr\n0.148071 0.750000 0.187825 Pr\n0.953800 0.750000 0.502212 Pr\n0.046200 0.250000 0.497788 Pr\n0.453800 0.250000 0.997788 Pr\n0.546200 0.750000 0.002212 Pr\n0.671042 0.032418 0.573317 Pr\n0.328958 0.967582 0.426683 Pr\n0.171042 0.967582 0.926683 Pr\n0.328958 0.532418 0.426683 Pr\n0.828958 0.032418 0.073317 Pr\n0.671042 0.467582 0.573317 Pr\n0.828958 0.467582 0.073317 Pr\n0.171042 0.532418 0.926683 Pr\n0.570192 0.750000 0.507173 Co\n0.429808 0.250000 0.492827 Co\n0.070192 0.250000 0.992827 Co\n0.929808 0.750000 0.007173 Co\n0.549072 0.497141 0.822719 Sb\n0.450928 0.502859 0.177281 Sb\n0.049072 0.502859 0.677281 Sb\n0.450928 0.997141 0.177281 Sb\n0.950928 0.497141 0.322719 Sb\n0.549072 0.002859 0.822719 Sb\n0.950928 0.002859 0.322719 Sb\n0.049072 0.997141 0.677281 Sb\n",
"nsites": 32,
"nelements": 3,
"elements": [
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"Co",
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],
"chemical_system": "Co-Pr-Sb",
"density": 6.846582953397276,
"density_atomic": 0.0327558582463417,
"volume": 976.9244865862697,
"volume_molar": 18.3849274066039,
"formula_full": "Pr20 Co4 Sb8",
"formula_reduced": "Pr5CoSb2",
"formula_anonymous": "AB2C5",
"energy": -179.8516169,
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"updated_at": "2021-11-28T01:36:44.411000Z",
"spacegroup": 62
},
{
"id": "mp-867595",
"created_at": "2022-09-04T14:44:53.700500Z",
"structure_string": "La16 Ni8 O33\n1.0\n-3.880403 3.880403 12.700341\n3.880403 -3.880403 12.700341\n3.880403 3.880403 -12.700341\nLa Ni O\n16 8 33\ndirect\n0.936455 0.192858 0.243013 La\n0.810629 0.562854 0.261336 La\n0.450707 0.189371 0.752225 La\n0.937876 0.695697 0.244231 La\n0.949845 0.693442 0.756987 La\n0.451466 0.693645 0.755769 La\n0.437146 0.698482 0.247775 La\n0.944783 0.206958 0.757583 La\n0.301518 0.549293 0.738664 La\n0.812799 0.055217 0.262174 La\n0.807142 0.050155 0.743596 La\n0.306558 0.063545 0.256404 La\n0.306355 0.062124 0.757821 La\n0.793042 0.550625 0.737826 La\n0.449375 0.187201 0.242417 La\n0.304303 0.548534 0.242179 La\n0.123503 0.875065 0.250366 Ni\n0.127867 0.376180 0.752405 Ni\n0.624700 0.873137 0.749634 Ni\n0.124935 0.375300 0.248438 Ni\n0.623820 0.376224 0.751687 Ni\n0.623776 0.375463 0.247595 Ni\n0.126863 0.876497 0.751562 Ni\n0.624537 0.872133 0.248313 Ni\n0.877512 0.877512 0.000000 O\n0.058655 0.285089 0.272104 O\n0.869612 0.369693 0.999274 O\n0.377611 0.877611 0.500000 O\n0.122389 0.622389 0.500000 O\n0.871387 0.371387 0.500000 O\n0.725225 0.440617 0.237441 O\n0.512217 0.274775 0.715392 O\n0.037566 0.810961 0.273589 O\n0.012985 0.786551 0.727896 O\n0.614169 0.614169 0.000000 O\n0.385831 0.385831 0.000000 O\n0.880263 0.882135 0.503784 O\n0.122488 0.122488 0.000000 O\n0.630307 0.629580 0.499918 O\n0.129662 0.130388 0.500082 O\n0.537372 0.763978 0.726411 O\n0.559383 0.796825 0.284608 O\n0.096966 0.276692 0.793069 O\n0.203175 0.487783 0.762559 O\n0.696103 0.903034 0.179726 O\n0.714911 0.987015 0.773566 O\n0.628613 0.128613 0.500000 O\n0.370420 0.870338 0.000726 O\n0.750000 0.250000 0.500000 O\n0.117865 0.621649 0.998128 O\n0.623521 0.119737 0.001872 O\n0.236022 0.962434 0.773395 O\n0.213449 0.941345 0.226434 O\n0.723308 0.516377 0.820274 O\n0.483623 0.303897 0.206931 O\n0.378351 0.376479 0.496216 O\n0.189039 0.462628 0.226605 O\n",
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"density": 6.990012381613357,
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"volume": 764.9429325418087,
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"formula_full": "La16 Ni8 O33",
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"energy": -460.68580569,
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"spacegroup": 82
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{
"id": "mp-1218356",
"created_at": "2022-09-04T14:44:53.900775Z",
"structure_string": "Sr1 Al1 Ga1\n1.0\n2.202094 -3.814139 0.000000\n2.202094 3.814139 0.000000\n0.000000 0.000000 4.832498\nSr Al Ga\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Sr\n0.000000 0.000000 0.500000 Al\n0.333333 0.666667 0.500000 Ga\n",
"nsites": 3,
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"elements": [
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"density": 3.770493570363275,
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"updated_at": "2021-11-28T01:36:43.270000Z",
"spacegroup": 187
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{
"id": "mp-1235764",
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"structure_string": "Li1 Cu6 O1 F11\n1.0\n2.802173 -0.016729 -4.621006\n0.030394 4.692387 0.033155\n7.702980 0.082324 4.709691\nLi Cu O F\n1 6 1 11\ndirect\n0.326140 0.215896 0.545860 Li\n0.003220 0.001888 0.001989 Cu\n0.507638 0.534399 0.038394 Cu\n0.346963 0.966164 0.296391 Cu\n0.820988 0.485938 0.318952 Cu\n0.145502 0.565627 0.712765 Cu\n0.681004 0.992508 0.688468 Cu\n0.555431 0.682795 0.233958 O\n0.284850 0.202743 0.078208 F\n0.052594 0.761133 0.239544 F\n0.793755 0.280253 0.078990 F\n0.111099 0.254258 0.388203 F\n0.600268 0.188793 0.404908 F\n0.373675 0.825754 0.604280 F\n0.875148 0.706115 0.591437 F\n0.463829 0.314159 0.735989 F\n0.220228 0.713719 0.925985 F\n0.976109 0.202585 0.751860 F\n0.724057 0.799718 0.918504 F\n",
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{
"id": "mp-1227350",
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"structure_string": "Ca2 Ag2 Ge2\n1.0\n2.287219 5.371850 0.000000\n-2.287219 5.371850 0.000000\n0.000000 4.957851 5.438983\nCa Ag Ge\n2 2 2\ndirect\n0.542513 0.542513 0.212333 Ca\n0.457487 0.457487 0.787667 Ca\n0.174599 0.174599 0.382138 Ag\n0.825401 0.825401 0.617862 Ag\n0.846165 0.846165 0.202419 Ge\n0.153835 0.153835 0.797581 Ge\n",
"nsites": 6,
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"volume": 133.6531886113506,
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"formula_full": "Ca2 Ag2 Ge2",
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"energy": -21.57204158,
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"spacegroup": 12
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{
"id": "mp-547622",
"created_at": "2022-09-04T14:44:54.138628Z",
"structure_string": "Pm2 O3\n1.0\n1.911693 -3.311149 0.000000\n1.911693 3.311149 0.000000\n0.000000 0.000000 6.041090\nPm O\n2 3\ndirect\n0.666667 0.333333 0.250913 Pm\n0.333333 0.666667 0.749087 Pm\n0.333333 0.666667 0.144907 O\n0.000000 0.000000 0.500000 O\n0.666667 0.333333 0.855093 O\n",
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"formula_full": "Pm2 O3",
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"energy": -43.35032957,
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{
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"formula_full": "La13 Al12 Si18 N39 O15",
"formula_reduced": "La13Al12Si18(N13O5)3",
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"updated_at": "2021-11-28T01:36:46.319000Z",
"spacegroup": 160
},
{
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"structure_string": "Ca2 Cu8 O12\n1.0\n1.551260 -4.948557 0.000000\n1.551260 4.948557 0.000000\n0.000000 0.000000 14.743265\nCa Cu O\n2 8 12\ndirect\n0.339402 0.660598 0.750000 Ca\n0.660598 0.339402 0.250000 Ca\n0.138192 0.861808 0.040797 Cu\n0.590002 0.409998 0.631610 Cu\n0.861808 0.138192 0.959203 Cu\n0.409998 0.590002 0.368390 Cu\n0.138192 0.861808 0.459203 Cu\n0.861808 0.138192 0.540797 Cu\n0.409998 0.590002 0.131610 Cu\n0.590002 0.409998 0.868390 Cu\n0.500000 0.500000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.955807 0.044193 0.849144 O\n0.044193 0.955807 0.150856 O\n0.044193 0.955807 0.349144 O\n0.955807 0.044193 0.650856 O\n0.218122 0.781878 0.921568 O\n0.781878 0.218122 0.078432 O\n0.781878 0.218122 0.421568 O\n0.218122 0.781878 0.578432 O\n0.672779 0.327221 0.750000 O\n0.327221 0.672779 0.250000 O\n",
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{
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{
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}