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{
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"results": [
{
"id": "mp-753813",
"created_at": "2022-09-04T14:40:14.006390Z",
"structure_string": "Ca2 Cl4 O12\n1.0\n0.000000 5.705693 6.130461\n3.672488 0.000000 6.130461\n3.672488 5.705693 0.000000\nCa Cl O\n2 4 12\ndirect\n0.001025 0.498975 0.498975 Ca\n0.751025 0.248975 0.248975 Ca\n0.400935 0.637792 0.989912 Cl\n0.612208 0.849065 0.278640 Cl\n0.260088 0.278640 0.849065 Cl\n0.971360 0.989912 0.637792 Cl\n0.365118 0.517214 0.222215 O\n0.186451 0.897270 0.066172 O\n0.616175 0.628854 0.903174 O\n0.621146 0.633825 0.398203 O\n0.027785 0.354547 0.884882 O\n0.352730 0.063549 0.399893 O\n0.183828 0.399893 0.063549 O\n0.732786 0.884882 0.354547 O\n0.346826 0.398203 0.633825 O\n0.851797 0.903174 0.628854 O\n0.850107 0.066172 0.897270 O\n0.895453 0.222215 0.517214 O\n",
"nsites": 18,
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"elements": [
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"Cl",
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"volume": 256.9164517196223,
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"formula_full": "Ca2 Cl4 O12",
"formula_reduced": "Ca(ClO3)2",
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"spacegroup": 43
},
{
"id": "mp-1192007",
"created_at": "2022-09-04T14:40:09.776588Z",
"structure_string": "Rb4 As4 Se12 O2\n1.0\n2.848701 11.342800 0.000000\n-2.848701 11.342800 0.000000\n0.000000 6.334494 10.471246\nRb As Se O\n4 4 12 2\ndirect\n0.562713 0.594991 0.551285 Rb\n0.405009 0.437287 0.948715 Rb\n0.437287 0.405009 0.448715 Rb\n0.594991 0.562713 0.051285 Rb\n0.140121 0.220554 0.214693 As\n0.779446 0.859879 0.285307 As\n0.859879 0.779446 0.785307 As\n0.220554 0.140121 0.714693 As\n0.717389 0.652236 0.186566 Se\n0.347764 0.282611 0.313434 Se\n0.282611 0.347764 0.813434 Se\n0.652236 0.717389 0.686566 Se\n0.174799 0.210312 0.404762 Se\n0.789688 0.825201 0.095238 Se\n0.825201 0.789688 0.595238 Se\n0.210312 0.174799 0.904762 Se\n0.034063 0.076041 0.322572 Se\n0.923959 0.965937 0.177428 Se\n0.965937 0.923959 0.677428 Se\n0.076041 0.034063 0.822572 Se\n0.876852 0.123148 0.750000 O\n0.123148 0.876852 0.250000 O\n",
"nsites": 22,
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"elements": [
"Rb",
"As",
"Se",
"O"
],
"chemical_system": "As-O-Rb-Se",
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"density_atomic": 0.032510764340938976,
"volume": 676.6989471329235,
"volume_molar": 18.523528689901198,
"formula_full": "Rb4 As4 Se12 O2",
"formula_reduced": "Rb2As2Se6O",
"formula_anonymous": "AB2C2D6",
"energy": -90.31884226,
"energy_per_atom": -4.105401920909091,
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"updated_at": "2021-11-28T01:34:56.481000Z",
"spacegroup": 15
},
{
"id": "mp-1030333",
"created_at": "2022-09-04T14:40:17.483087Z",
"structure_string": "Te6 Mo3 W1 S2\n1.0\n1.729525 -2.995624 0.000000\n1.729525 2.995624 0.000000\n0.000000 0.000000 39.241822\nTe Mo W S\n6 3 1 2\ndirect\n0.000000 0.000000 0.704700 Te\n0.333333 0.666667 0.046827 Te\n0.333333 0.666667 0.422216 Te\n0.333333 0.666667 0.141093 Te\n0.333333 0.666667 0.516912 Te\n0.000000 0.000000 0.610499 Te\n0.000000 0.000000 0.093915 Mo\n0.333333 0.666667 0.281798 Mo\n0.333333 0.666667 0.657624 Mo\n0.000000 0.000000 0.469560 W\n0.000000 0.000000 0.319738 S\n0.000000 0.000000 0.243865 S\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Te",
"Mo",
"W",
"S"
],
"chemical_system": "Mo-S-Te-W",
"density": 5.314510361887176,
"density_atomic": 0.029511272852095004,
"volume": 406.62427744617327,
"volume_molar": 20.406238626784567,
"formula_full": "Te6 Mo3 W1 S2",
"formula_reduced": "Te6Mo3WS2",
"formula_anonymous": "AB2C3D6",
"energy": -79.95915040999999,
"energy_per_atom": -6.663262534166666,
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"updated_at": "2021-11-28T01:34:56.479000Z",
"spacegroup": 156
},
{
"id": "mp-1244924",
"created_at": "2022-09-04T14:40:24.563500Z",
"structure_string": "Ti100\n1.0\n12.496547 0.176865 0.229462\n0.178231 11.451386 -0.313200\n0.227478 -0.313039 12.333400\nTi\n100\ndirect\n0.990819 0.965536 0.728590 Ti\n0.587882 0.920057 0.186346 Ti\n0.408179 0.615656 0.315916 Ti\n0.266242 0.504174 0.423424 Ti\n0.526289 0.218008 0.641031 Ti\n0.603768 0.708353 0.318821 Ti\n0.286355 0.772749 0.813308 Ti\n0.165387 0.464789 0.752142 Ti\n0.940532 0.612235 0.928228 Ti\n0.799496 0.820940 0.226583 Ti\n0.023305 0.993018 0.088635 Ti\n0.881532 0.497811 0.506231 Ti\n0.073847 0.858724 0.520301 Ti\n0.621233 0.466967 0.427491 Ti\n0.274224 0.782783 0.498023 Ti\n0.588983 0.238799 0.409860 Ti\n0.893882 0.057917 0.258839 Ti\n0.255488 0.180096 0.924747 Ti\n0.420182 0.785173 0.974156 Ti\n0.884266 0.256837 0.415207 Ti\n0.717045 0.346252 0.241856 Ti\n0.628640 0.602104 0.914190 Ti\n0.592002 0.988611 0.727728 Ti\n0.219794 0.076266 0.143019 Ti\n0.019133 0.141555 0.938120 Ti\n0.687491 0.581536 0.646415 Ti\n0.564714 0.205306 0.163687 Ti\n0.752610 0.879409 0.414177 Ti\n0.436290 0.483667 0.966642 Ti\n0.283052 0.605170 0.634707 Ti\n0.170602 0.627847 0.927161 Ti\n0.890226 0.736131 0.548080 Ti\n0.707335 0.405821 0.015321 Ti\n0.201902 0.406109 0.986895 Ti\n0.447557 0.581336 0.767091 Ti\n0.081853 0.282211 0.146311 Ti\n0.441912 0.368968 0.327756 Ti\n0.762251 0.630096 0.398045 Ti\n0.436054 0.805374 0.652113 Ti\n0.443652 0.076055 0.291662 Ti\n0.540220 0.467297 0.164858 Ti\n0.253836 0.244030 0.313722 Ti\n0.693316 0.078337 0.295339 Ti\n0.767881 0.586939 0.169259 Ti\n0.420521 0.040395 0.056813 Ti\n0.556975 0.694362 0.107913 Ti\n0.797292 0.938983 0.634108 Ti\n0.376162 0.833414 0.209970 Ti\n0.476543 0.190114 0.878645 Ti\n0.484272 0.628268 0.522863 Ti\n0.966465 0.580124 0.710632 Ti\n0.814978 0.007442 0.864523 Ti\n0.428684 0.411097 0.570282 Ti\n0.186135 0.964344 0.920244 Ti\n0.791480 0.992584 0.076837 Ti\n0.764137 0.761990 0.007398 Ti\n0.076982 0.130512 0.325540 Ti\n0.083154 0.403128 0.367715 Ti\n0.848234 0.256070 0.860837 Ti\n0.454099 0.855933 0.411436 Ti\n0.137586 0.114731 0.541531 Ti\n0.589346 0.768217 0.786607 Ti\n0.085287 0.593712 0.524839 Ti\n0.816149 0.758894 0.782277 Ti\n0.207166 0.957117 0.696008 Ti\n0.857175 0.218422 0.094031 Ti\n0.196642 0.349070 0.554040 Ti\n0.193880 0.824972 0.088824 Ti\n0.254466 0.982066 0.365170 Ti\n0.373211 0.276077 0.086457 Ti\n0.799839 0.485202 0.801653 Ti\n0.400746 0.969150 0.831772 Ti\n0.736532 0.348654 0.610540 Ti\n0.699208 0.174614 0.746288 Ti\n0.319876 0.628636 0.106945 Ti\n0.643249 0.785109 0.560863 Ti\n0.199645 0.692764 0.297689 Ti\n0.015834 0.382119 0.880507 Ti\n0.970899 0.757355 0.111717 Ti\n0.393951 0.003851 0.591344 Ti\n0.098658 0.748727 0.717707 Ti\n0.062158 0.882604 0.287517 Ti\n0.605228 0.933371 0.955141 Ti\n0.932003 0.006214 0.459433 Ti\n0.913535 0.427042 0.273314 Ti\n0.308181 0.182064 0.689220 Ti\n0.362191 0.367188 0.793314 Ti\n0.089438 0.557374 0.137699 Ti\n0.960453 0.668787 0.333665 Ti\n0.986418 0.364022 0.647170 Ti\n0.670092 0.164675 0.971640 Ti\n0.579399 0.017863 0.497471 Ti\n0.592563 0.386778 0.813158 Ti\n0.997263 0.834738 0.909288 Ti\n0.258579 0.438760 0.204831 Ti\n0.921055 0.438462 0.064843 Ti\n0.916250 0.159496 0.639777 Ti\n0.747160 0.125571 0.514501 Ti\n0.369490 0.189639 0.477871 Ti\n0.112739 0.209485 0.753275 Ti\n",
"nsites": 100,
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"elements": [
"Ti"
],
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"density": 4.509259640004821,
"density_atomic": 0.05673093422374556,
"volume": 1762.7067378372828,
"volume_molar": 10.615268093856535,
"formula_full": "Ti100",
"formula_reduced": "Ti",
"formula_anonymous": "A",
"energy": -771.22051535,
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"updated_at": "2021-11-28T01:34:56.477000Z",
"spacegroup": 1
},
{
"id": "mp-771265",
"created_at": "2022-09-04T14:40:55.599785Z",
"structure_string": "Ti2 Mn18 O40\n1.0\n2.903601 5.049249 0.000000\n-2.903601 5.049249 0.000000\n0.000000 3.307892 23.817769\nTi Mn O\n2 18 40\ndirect\n0.500000 0.500000 0.000000 Ti\n0.500000 0.500000 0.500000 Ti\n0.298353 0.298353 0.100003 Mn\n0.000000 0.500000 0.000000 Mn\n0.402785 0.894796 0.799085 Mn\n0.500000 0.000000 0.000000 Mn\n0.701647 0.701647 0.899997 Mn\n0.898946 0.898946 0.799388 Mn\n0.894796 0.402785 0.799085 Mn\n0.297938 0.795845 0.600036 Mn\n0.296962 0.296962 0.600128 Mn\n0.097341 0.097341 0.699654 Mn\n0.204155 0.702062 0.399964 Mn\n0.702062 0.204155 0.399964 Mn\n0.597215 0.105204 0.200915 Mn\n0.795845 0.297938 0.600036 Mn\n0.101054 0.101054 0.200612 Mn\n0.703038 0.703038 0.399872 Mn\n0.902659 0.902659 0.300346 Mn\n0.105204 0.597215 0.200915 Mn\n0.166025 0.610869 0.047797 O\n0.610869 0.166025 0.047797 O\n0.570754 0.570754 0.846462 O\n0.170406 0.170406 0.046362 O\n0.344759 0.344759 0.957957 O\n0.655241 0.655241 0.042043 O\n0.231284 0.782918 0.752290 O\n0.833975 0.389131 0.952203 O\n0.389131 0.833975 0.952203 O\n0.572042 0.008590 0.846009 O\n0.008590 0.572042 0.846009 O\n0.410407 0.965902 0.646801 O\n0.967748 0.967748 0.646954 O\n0.143871 0.143871 0.559036 O\n0.746073 0.746073 0.758148 O\n0.829594 0.829594 0.953638 O\n0.227586 0.227586 0.752086 O\n0.052251 0.052251 0.840312 O\n0.449991 0.449991 0.641145 O\n0.629515 0.180018 0.553833 O\n0.782918 0.231284 0.752290 O\n0.589593 0.034098 0.353199 O\n0.180018 0.629515 0.553833 O\n0.965902 0.410407 0.646801 O\n0.370485 0.819982 0.446167 O\n0.550009 0.550009 0.358855 O\n0.367621 0.367621 0.445019 O\n0.253927 0.253927 0.241852 O\n0.632379 0.632379 0.554981 O\n0.856129 0.856129 0.440964 O\n0.032252 0.032252 0.353046 O\n0.429246 0.429246 0.153538 O\n0.034098 0.589593 0.353199 O\n0.427958 0.991410 0.153991 O\n0.991410 0.427958 0.153991 O\n0.768716 0.217082 0.247710 O\n0.819982 0.370485 0.446167 O\n0.217082 0.768716 0.247710 O\n0.772414 0.772414 0.247914 O\n0.947749 0.947749 0.159688 O\n",
"nsites": 60,
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"O"
],
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"density": 4.100543017327288,
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"volume": 698.3848343888818,
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"formula_full": "Ti2 Mn18 O40",
"formula_reduced": "TiMn9O20",
"formula_anonymous": "AB9C20",
"energy": -493.5953481100001,
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"updated_at": "2021-11-28T01:34:56.476000Z",
"spacegroup": 12
},
{
"id": "mp-756607",
"created_at": "2022-09-04T14:40:20.947128Z",
"structure_string": "Li3 Mn4 Sb1 O8\n1.0\n3.197817 5.324285 0.000000\n-3.197817 5.324285 0.000000\n0.000000 3.694717 5.184742\nLi Mn Sb O\n3 4 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Sb\n0.733864 0.733864 0.766748 O\n0.277249 0.733060 0.223263 O\n0.733060 0.277249 0.223263 O\n0.266136 0.266136 0.233252 O\n0.249616 0.249616 0.734598 O\n0.722751 0.266940 0.776737 O\n0.266940 0.722751 0.776737 O\n0.750384 0.750384 0.265402 O\n",
"nsites": 16,
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"elements": [
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"O"
],
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"volume": 176.55175835824437,
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"formula_full": "Li3 Mn4 Sb1 O8",
"formula_reduced": "Li3Mn4SbO8",
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"energy": -118.80719887,
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},
{
"id": "mp-1235528",
"created_at": "2022-09-04T14:40:25.994968Z",
"structure_string": "Li1 Fe6 O4 F8\n1.0\n-5.110824 5.123727 3.092534\n-0.194764 4.924611 -3.090812\n-4.904886 0.200483 -3.083994\nLi Fe O F\n1 6 4 8\ndirect\n0.169293 0.829073 0.326580 Li\n0.845551 0.632338 0.664516 Fe\n0.674039 0.349877 0.310005 Fe\n0.352054 0.681113 0.668593 Fe\n0.160710 0.323346 0.353679 Fe\n0.511644 0.977698 0.016806 Fe\n0.984514 0.980490 0.987239 Fe\n0.340481 0.977901 0.357766 O\n0.683958 0.649665 0.010209 O\n0.007718 0.289954 0.700517 O\n0.000820 0.678681 0.298176 O\n0.656451 0.039968 0.625612 F\n0.336649 0.359361 0.959082 F\n0.309646 0.887477 0.935543 F\n0.984493 0.194482 0.252008 F\n0.647511 0.557073 0.572929 F\n0.041722 0.766151 0.717314 F\n0.358161 0.461076 0.410509 F\n0.684587 0.114273 0.082919 F\n",
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"formula_full": "Li1 Fe6 O4 F8",
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{
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