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{
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{
"id": "mp-755473",
"created_at": "2022-09-04T14:40:07.137493Z",
"structure_string": "Li3 V1 Cr3 O8\n1.0\n2.931863 5.164303 0.000000\n-2.931863 5.164303 0.000000\n0.000000 3.380946 4.894051\nLi V Cr O\n3 1 3 8\ndirect\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.000000 Cr\n0.500000 0.000000 0.000000 Cr\n0.733397 0.733397 0.785928 O\n0.745471 0.234467 0.783876 O\n0.234467 0.745471 0.783876 O\n0.761854 0.761854 0.224919 O\n0.238146 0.238146 0.775081 O\n0.765533 0.254529 0.216124 O\n0.254529 0.765533 0.216124 O\n0.266603 0.266603 0.214072 O\n",
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"formula_full": "Li3 V1 Cr3 O8",
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},
{
"id": "mp-1223588",
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"structure_string": "K1 Fe4 Si3 O12\n1.0\n5.397228 0.000000 0.000000\n-2.686901 4.682366 0.000000\n-1.062663 -1.630072 10.374812\nK Fe Si O\n1 4 3 12\ndirect\n0.493237 0.491033 0.977723 K\n0.995401 0.995908 0.501494 Fe\n0.656356 0.347914 0.498836 Fe\n0.349124 0.656175 0.504293 Fe\n0.093450 0.759165 0.775764 Fe\n0.756359 0.098052 0.780882 Si\n0.907115 0.243926 0.228048 Si\n0.247653 0.908103 0.228623 Si\n0.021952 0.050329 0.830788 O\n0.055962 0.055619 0.178196 O\n0.848996 0.426743 0.840127 O\n0.475497 0.878424 0.841656 O\n0.058389 0.556599 0.171218 O\n0.554911 0.058900 0.168447 O\n0.366153 0.360086 0.590101 O\n0.625614 0.633984 0.403273 O\n0.040560 0.673881 0.592685 O\n0.683053 0.041779 0.617483 O\n0.951225 0.305115 0.384754 O\n0.318992 0.958267 0.385607 O\n",
"nsites": 20,
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"elements": [
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"volume": 262.1901415472093,
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"formula_full": "K1 Fe4 Si3 O12",
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"updated_at": "2021-11-28T01:36:02.817000Z",
"spacegroup": 1
},
{
"id": "mp-774751",
"created_at": "2022-09-04T14:42:41.221397Z",
"structure_string": "Li8 Ti4 Nb6 Ni6 O32\n1.0\n-2.991039 5.180669 0.000022\n-0.068901 -0.039721 9.788582\n9.107585 5.258368 -0.085200\nLi Ti Nb Ni O\n8 4 6 6 32\ndirect\n0.500005 0.894895 0.165788 Li\n0.000005 0.894889 0.665784 Li\n0.499954 0.984001 0.485094 Li\n0.999955 0.984010 0.985129 Li\n0.500005 0.501097 0.491713 Li\n0.000002 0.501102 0.991719 Li\n0.000019 0.404899 0.334796 Li\n0.500019 0.404911 0.834799 Li\n0.500030 0.507764 0.169697 Ti\n0.000029 0.507754 0.669704 Ti\n0.999963 0.981689 0.358306 Ti\n0.499960 0.981710 0.858262 Ti\n0.000053 0.727544 0.177802 Nb\n0.500054 0.727525 0.677784 Nb\n0.748646 0.217884 0.091241 Nb\n0.248640 0.217891 0.591233 Nb\n0.251334 0.217879 0.091242 Nb\n0.751339 0.217884 0.591232 Nb\n0.244902 0.707728 0.415300 Ni\n0.744867 0.707784 0.915304 Ni\n0.755248 0.707699 0.415270 Ni\n0.255279 0.707746 0.915269 Ni\n0.999952 0.207997 0.829936 Ni\n0.499956 0.208013 0.329967 Ni\n0.499992 0.342264 0.014486 O\n0.999991 0.342249 0.514455 O\n0.499991 0.095140 0.163712 O\n0.999990 0.095125 0.663702 O\n0.499988 0.314406 0.494093 O\n0.999988 0.314384 0.994071 O\n0.000101 0.799765 0.004124 O\n0.500099 0.799763 0.504109 O\n0.999988 0.095075 0.164831 O\n0.499988 0.095072 0.664835 O\n0.500023 0.589734 0.326541 O\n0.000021 0.589743 0.826535 O\n0.000088 0.601653 0.322601 O\n0.500090 0.601667 0.822607 O\n0.000018 0.850769 0.478717 O\n0.500016 0.850794 0.978718 O\n0.745900 0.594437 0.090738 O\n0.245921 0.594410 0.590712 O\n0.254165 0.594445 0.090738 O\n0.754146 0.594421 0.590713 O\n0.725715 0.341973 0.234243 O\n0.225702 0.341995 0.734224 O\n0.274279 0.341976 0.234236 O\n0.774288 0.341998 0.734216 O\n0.220793 0.848755 0.256168 O\n0.720785 0.848749 0.756146 O\n0.779231 0.848736 0.256146 O\n0.279238 0.848729 0.756124 O\n0.243573 0.093810 0.421262 O\n0.743577 0.093779 0.921280 O\n0.756351 0.093800 0.421266 O\n0.256346 0.093770 0.921284 O\n",
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"elements": [
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],
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"density": 4.499607548624393,
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"volume": 615.7725401980686,
"volume_molar": 6.621908773599156,
"formula_full": "Li8 Ti4 Nb6 Ni6 O32",
"formula_reduced": "Li4Ti2Nb3Ni3O16",
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"updated_at": "2021-11-28T01:35:48.557000Z",
"spacegroup": 8
},
{
"id": "mp-1228343",
"created_at": "2022-09-04T14:42:10.124304Z",
"structure_string": "Ba10 Ca4 Nb6 O30\n1.0\n-6.790216 6.790216 4.263169\n6.790216 -6.790216 4.263169\n6.790216 6.790216 -4.263169\nBa Ca Nb O\n10 4 6 30\ndirect\n0.750000 0.250000 0.500000 Ba\n0.556772 0.655598 0.702747 Ba\n0.952851 0.854025 0.297253 Ba\n0.145975 0.443228 0.098826 Ba\n0.344402 0.047149 0.901174 Ba\n0.854025 0.556772 0.901174 Ba\n0.655598 0.952851 0.098826 Ba\n0.047149 0.145975 0.702747 Ba\n0.250000 0.750000 0.500000 Ba\n0.443228 0.344402 0.297253 Ba\n0.398432 0.201686 0.600118 Ca\n0.798314 0.398432 0.196745 Ca\n0.201686 0.601568 0.803255 Ca\n0.601568 0.798314 0.399882 Ca\n0.306420 0.898426 0.204846 Nb\n0.101574 0.306420 0.407994 Nb\n0.500000 0.500000 0.000000 Nb\n0.693580 0.101574 0.795154 Nb\n0.898426 0.693580 0.592006 Nb\n0.000000 0.000000 0.000000 Nb\n0.525381 0.135626 0.195208 O\n0.330173 0.525381 0.389755 O\n0.753918 0.753918 0.000000 O\n0.940418 0.330173 0.804792 O\n0.135626 0.940418 0.610245 O\n0.246973 0.763541 0.010515 O\n0.046915 0.141533 0.188448 O\n0.453416 0.361577 0.814994 O\n0.658727 0.958107 0.616834 O\n0.855235 0.559312 0.414547 O\n0.141533 0.953085 0.094618 O\n0.958107 0.341273 0.299380 O\n0.361577 0.546584 0.908161 O\n0.559312 0.144765 0.704077 O\n0.763541 0.753027 0.516568 O\n0.059582 0.669827 0.195208 O\n0.864374 0.059582 0.389755 O\n0.246082 0.246082 0.000000 O\n0.474619 0.864374 0.804792 O\n0.669827 0.474619 0.610245 O\n0.341273 0.041893 0.383166 O\n0.144765 0.440688 0.585453 O\n0.546584 0.638423 0.185006 O\n0.753027 0.236459 0.989485 O\n0.953085 0.858467 0.811552 O\n0.440688 0.855235 0.295923 O\n0.236459 0.246973 0.483432 O\n0.638423 0.453416 0.091839 O\n0.858467 0.046915 0.905382 O\n0.041893 0.658727 0.700620 O\n",
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"elements": [
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],
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"density_atomic": 0.06359314221634307,
"volume": 786.248300640667,
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"formula_full": "Ba10 Ca4 Nb6 O30",
"formula_reduced": "Ba5Ca2Nb3O15",
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"energy": -396.92332495,
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"updated_at": "2021-11-28T01:35:43.007000Z",
"spacegroup": 87
},
{
"id": "mp-849428",
"created_at": "2022-09-04T14:42:48.426253Z",
"structure_string": "Li8 Mn8 Si12 O36\n1.0\n7.433560 0.000000 0.000000\n0.000000 10.809394 0.000000\n0.000000 4.563958 11.562384\nLi Mn Si O\n8 8 12 36\ndirect\n0.032024 0.951126 0.637834 Li\n0.467976 0.951126 0.137834 Li\n0.935617 0.535332 0.644254 Li\n0.435617 0.464668 0.855746 Li\n0.564383 0.535332 0.144254 Li\n0.064383 0.464668 0.355746 Li\n0.532024 0.048874 0.862166 Li\n0.967976 0.048874 0.362166 Li\n0.107024 0.950206 0.918658 Mn\n0.392976 0.950206 0.418658 Mn\n0.368377 0.564568 0.565071 Mn\n0.868377 0.435432 0.934929 Mn\n0.131623 0.564568 0.065071 Mn\n0.631623 0.435432 0.434929 Mn\n0.607024 0.049794 0.581342 Mn\n0.892976 0.049794 0.081342 Mn\n0.456383 0.772311 0.933178 Si\n0.841713 0.761343 0.853658 Si\n0.527182 0.740479 0.704951 Si\n0.043617 0.772311 0.433178 Si\n0.658287 0.761343 0.353658 Si\n0.972818 0.740479 0.204951 Si\n0.027182 0.259521 0.795049 Si\n0.341713 0.238657 0.646342 Si\n0.956383 0.227689 0.566822 Si\n0.472818 0.259521 0.295049 Si\n0.158287 0.238657 0.146342 Si\n0.543617 0.227689 0.066822 Si\n0.374353 0.903066 0.952363 O\n0.977819 0.886735 0.802221 O\n0.506631 0.865694 0.583185 O\n0.678269 0.793114 0.931483 O\n0.125647 0.903066 0.452363 O\n0.404875 0.771335 0.803893 O\n0.743203 0.734532 0.743948 O\n0.522181 0.886735 0.302221 O\n0.395367 0.630330 0.031025 O\n0.993369 0.865694 0.083185 O\n0.940939 0.623738 0.932643 O\n0.821731 0.793114 0.431483 O\n0.095125 0.771335 0.303893 O\n0.469935 0.594886 0.706173 O\n0.756797 0.734532 0.243948 O\n0.104633 0.630330 0.531025 O\n0.559061 0.623738 0.432643 O\n0.030065 0.594886 0.206173 O\n0.969935 0.405114 0.793827 O\n0.440939 0.376262 0.567357 O\n0.895367 0.369670 0.468975 O\n0.243203 0.265468 0.756052 O\n0.530065 0.405114 0.293827 O\n0.904875 0.228665 0.696107 O\n0.178269 0.206886 0.568517 O\n0.059061 0.376262 0.067357 O\n0.006631 0.134306 0.916815 O\n0.604633 0.369670 0.968975 O\n0.477819 0.113265 0.697779 O\n0.256797 0.265468 0.256052 O\n0.595125 0.228665 0.196107 O\n0.874353 0.096934 0.547637 O\n0.321731 0.206886 0.068517 O\n0.493369 0.134306 0.416815 O\n0.022181 0.113265 0.197779 O\n0.625647 0.096934 0.047637 O\n",
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"volume": 929.0639034849269,
"volume_molar": 8.742115002845756,
"formula_full": "Li8 Mn8 Si12 O36",
"formula_reduced": "Li2Mn2(SiO3)3",
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"spacegroup": 14
},
{
"id": "mp-1523231",
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"structure_string": "Ba4 Ca4 Gd4 Bi4 O24\n1.0\n8.575626 0.000000 0.000000\n0.000000 8.608100 0.000000\n0.000000 0.000000 8.588654\nBa Ca Gd Bi O\n4 4 4 4 24\ndirect\n-0.000000 -0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n-0.000000 0.500000 -0.000000 Ba\n-0.000000 -0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Ca\n0.500000 -0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.500000 -0.000000 0.000000 Ca\n0.255516 0.251190 0.251919 Gd\n0.744484 0.748810 0.251919 Gd\n0.744484 0.251190 0.748081 Gd\n0.255516 0.748810 0.748081 Gd\n0.743065 0.748360 0.750053 Bi\n0.256935 0.251640 0.750053 Bi\n0.256935 0.748360 0.249947 Bi\n0.743065 0.251640 0.249947 Bi\n0.990543 0.213459 0.275124 O\n0.009457 0.786541 0.275124 O\n0.009457 0.213459 0.724876 O\n0.990543 0.786541 0.724876 O\n0.303576 0.991553 0.203934 O\n0.303576 0.008447 0.796066 O\n0.696424 0.008447 0.203934 O\n0.696424 0.991553 0.796066 O\n0.222896 0.285093 0.993729 O\n0.777104 0.285093 0.006271 O\n0.222896 0.714907 0.006271 O\n0.777104 0.714907 0.993729 O\n0.506625 0.314464 0.208687 O\n0.493375 0.685536 0.208687 O\n0.493375 0.314464 0.791313 O\n0.506625 0.685536 0.791313 O\n0.206964 0.508772 0.309291 O\n0.206964 0.491228 0.690709 O\n0.793036 0.491228 0.309291 O\n0.793036 0.508772 0.690709 O\n0.304163 0.199464 0.509489 O\n0.695837 0.199464 0.490511 O\n0.304163 0.800536 0.490511 O\n0.695837 0.800536 0.509489 O\n",
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"formula_full": "Ba4 Ca4 Gd4 Bi4 O24",
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"energy": -317.53970346,
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{
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"structure_string": "Ti2 P8 O24\n1.0\n4.109012 6.216155 0.000000\n-4.109012 6.216155 0.000000\n0.000000 4.334162 8.892103\nTi P O\n2 8 24\ndirect\n0.500000 0.000000 0.000000 Ti\n0.000000 0.500000 0.500000 Ti\n0.751688 0.258918 0.466529 P\n0.741082 0.248312 0.033471 P\n0.692460 0.658005 0.814316 P\n0.258918 0.751688 0.966529 P\n0.248312 0.741082 0.533471 P\n0.341995 0.307540 0.685684 P\n0.658005 0.692460 0.314316 P\n0.307540 0.341995 0.185684 P\n0.659237 0.467681 0.343928 O\n0.193019 0.355112 0.344808 O\n0.806981 0.644888 0.655192 O\n0.825485 0.334345 0.557072 O\n0.334345 0.825485 0.057072 O\n0.467681 0.659237 0.843928 O\n0.311026 0.161873 0.145618 O\n0.208359 0.543862 0.075336 O\n0.543862 0.208359 0.575336 O\n0.096251 0.880633 0.894777 O\n0.340763 0.532319 0.656072 O\n0.355112 0.193019 0.844808 O\n0.838127 0.688974 0.354382 O\n0.119367 0.903749 0.605223 O\n0.880633 0.096251 0.394777 O\n0.665655 0.174515 0.942928 O\n0.644888 0.806981 0.155192 O\n0.174515 0.665655 0.442928 O\n0.903749 0.119367 0.105223 O\n0.456138 0.791641 0.424664 O\n0.791641 0.456138 0.924664 O\n0.688974 0.838127 0.854382 O\n0.532319 0.340763 0.156072 O\n0.161873 0.311026 0.645618 O\n",
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