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{
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"structure_string": "Li6 Sb6 P8 O32\n1.0\n11.308854 0.000000 0.000000\n0.000000 6.787039 0.000000\n0.000000 2.352833 8.813074\nLi Sb P O\n6 6 8 32\ndirect\n0.596015 0.675179 0.084395 Li\n0.889530 0.180472 0.080322 Li\n0.199451 0.082433 0.348157 Li\n0.699451 0.917567 0.651843 Li\n0.096015 0.324821 0.915605 Li\n0.389530 0.819528 0.919678 Li\n0.886746 0.609922 0.261586 Sb\n0.612305 0.082466 0.291591 Sb\n0.318278 0.635104 0.325438 Sb\n0.818278 0.364896 0.674562 Sb\n0.386746 0.390078 0.738414 Sb\n0.112305 0.917534 0.708409 Sb\n0.368655 0.356434 0.114494 P\n0.116769 0.865022 0.082664 P\n0.596837 0.519571 0.405679 P\n0.915342 0.083504 0.390054 P\n0.096837 0.480429 0.594321 P\n0.415342 0.916496 0.609946 P\n0.868655 0.643566 0.885506 P\n0.616769 0.134978 0.917336 P\n0.434622 0.561337 0.078939 O\n0.806535 0.683355 0.028075 O\n0.044176 0.058453 0.035476 O\n0.693383 0.176421 0.047805 O\n0.041002 0.666066 0.148272 O\n0.270807 0.370373 0.235602 O\n0.448648 0.167614 0.190612 O\n0.639359 0.390506 0.296173 O\n0.933054 0.295763 0.270360 O\n0.201463 0.876004 0.218531 O\n0.874822 0.941319 0.289665 O\n0.578768 0.733553 0.296940 O\n0.196040 0.474198 0.477186 O\n0.481115 0.436402 0.490017 O\n0.318398 0.901517 0.492693 O\n0.981115 0.563598 0.509983 O\n0.037882 0.016186 0.466472 O\n0.696040 0.525802 0.522814 O\n0.537882 0.983814 0.533528 O\n0.818398 0.098483 0.507307 O\n0.433054 0.704237 0.729640 O\n0.139359 0.609494 0.703827 O\n0.770807 0.629627 0.764398 O\n0.078768 0.266447 0.703060 O\n0.374822 0.058681 0.710335 O\n0.541002 0.333934 0.851728 O\n0.701463 0.123996 0.781469 O\n0.948648 0.832386 0.809388 O\n0.306535 0.316645 0.971925 O\n0.934622 0.438663 0.921061 O\n0.193383 0.823579 0.952195 O\n0.544176 0.941547 0.964524 O\n",
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"formula_full": "Li6 Sb6 P8 O32",
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"spacegroup": 4
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{
"id": "mp-1186330",
"created_at": "2022-09-04T14:45:22.689626Z",
"structure_string": "Nd1 Sm1 Tl2\n1.0\n0.000000 3.892004 3.892004\n3.892004 0.000000 3.892004\n3.892004 3.892004 0.000000\nNd Sm Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Nd\n0.000000 0.000000 0.000000 Sm\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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"density": 9.905633250507341,
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"volume": 117.90978012030963,
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"formula_full": "Nd1 Sm1 Tl2",
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"updated_at": "2021-11-28T01:37:08.968000Z",
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{
"id": "mp-1110956",
"created_at": "2022-09-04T14:45:22.953969Z",
"structure_string": "K3 Nd1 I6\n1.0\n0.000000 6.465928 6.465928\n6.465928 0.000000 6.465928\n6.465928 6.465928 0.000000\nK Nd I\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Nd\n0.760160 0.239840 0.239840 I\n0.239840 0.239840 0.760160 I\n0.239840 0.760160 0.760160 I\n0.239840 0.760160 0.239840 I\n0.760160 0.239840 0.760160 I\n0.760160 0.760160 0.239840 I\n",
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"formula_full": "K3 Nd1 I6",
"formula_reduced": "K3NdI6",
"formula_anonymous": "AB3C6",
"energy": -33.29319148,
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{
"id": "mp-1016597",
"created_at": "2022-09-04T14:45:22.961557Z",
"structure_string": "Hf2 Mg12 Nb2\n1.0\n5.073351 0.000000 0.000000\n0.000000 5.919710 0.000000\n0.000000 0.000000 11.395899\nHf Mg Nb\n2 12 2\ndirect\n0.500000 0.500000 0.171816 Hf\n0.500000 0.000000 0.671816 Hf\n0.500000 0.250259 0.421804 Mg\n0.500000 0.749741 0.421804 Mg\n0.000000 0.755198 0.084820 Mg\n0.000000 0.244802 0.084820 Mg\n0.000000 0.000000 0.318951 Mg\n0.000000 0.500000 0.326013 Mg\n0.500000 0.750259 0.921804 Mg\n0.500000 0.249741 0.921804 Mg\n0.000000 0.255198 0.584820 Mg\n0.000000 0.744802 0.584820 Mg\n0.000000 0.500000 0.818951 Mg\n0.000000 0.000000 0.826013 Mg\n0.500000 0.000000 0.169969 Nb\n0.500000 0.500000 0.669969 Nb\n",
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"elements": [
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"Nb"
],
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"density": 4.048619100966091,
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"volume": 342.2503754135697,
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"formula_full": "Hf2 Mg12 Nb2",
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"energy": -55.88867086,
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"spacegroup": 38
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{
"id": "mp-756266",
"created_at": "2022-09-04T14:45:22.998868Z",
"structure_string": "Li8 Cr6 Ga2 O16\n1.0\n2.954728 -5.117755 -0.000230\n4.445234 5.978514 4.878733\n-4.442178 0.847349 4.884277\nLi Cr Ga O\n8 6 2 16\ndirect\n0.000001 0.499900 0.500102 Li\n0.000001 0.999901 0.000103 Li\n0.499997 0.500099 0.499899 Li\n0.499995 0.000100 0.999900 Li\n0.249996 0.250000 0.749997 Li\n0.250000 0.750000 0.250000 Li\n0.749995 0.250000 0.749996 Li\n0.749996 0.750000 0.250000 Li\n0.251262 0.999998 0.500006 Cr\n0.000043 0.250773 0.249337 Cr\n0.999913 0.749231 0.750657 Cr\n0.248735 0.500005 0.999999 Cr\n0.500080 0.750759 0.749346 Cr\n0.499964 0.249237 0.250652 Cr\n0.749291 0.499993 0.999990 Ga\n0.750707 0.000007 0.500006 Ga\n0.636819 0.258812 0.015310 O\n0.637257 0.758799 0.515319 O\n0.862748 0.741190 0.984695 O\n0.863186 0.241199 0.484678 O\n0.137878 0.258026 0.015905 O\n0.136012 0.758013 0.515931 O\n0.363989 0.741977 0.984083 O\n0.362121 0.241978 0.484087 O\n0.387746 0.508878 0.767097 O\n0.388526 0.007272 0.266219 O\n0.111478 0.492739 0.233775 O\n0.112249 0.991111 0.732908 O\n0.611772 0.491116 0.232907 O\n0.615035 0.992721 0.733784 O\n0.884963 0.507270 0.766217 O\n0.888242 0.008899 0.267095 O\n",
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"elements": [
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"Cr",
"Ga",
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],
"chemical_system": "Cr-Ga-Li-O",
"density": 4.278789725795278,
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"formula_full": "Li8 Cr6 Ga2 O16",
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"energy": -234.65339938,
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{
"id": "mp-1039970",
"created_at": "2022-09-04T14:45:23.116237Z",
"structure_string": "Rb1 Na1 Mg30 O31\n1.0\n8.634769 0.000000 0.000000\n0.000000 8.672263 0.000000\n0.000000 0.000000 8.688388\nRb Na Mg O\n1 1 30 31\ndirect\n0.012641 0.500000 0.000000 Rb\n0.009069 0.000000 0.000000 Na\n0.005501 0.000000 0.500000 Mg\n0.002629 0.500000 0.500000 Mg\n0.484894 0.000000 0.000000 Mg\n0.503695 0.500000 0.000000 Mg\n0.497167 0.000000 0.500000 Mg\n0.499052 0.500000 0.500000 Mg\n0.996651 0.754544 0.749412 Mg\n0.996651 0.245456 0.749412 Mg\n0.996651 0.754544 0.250588 Mg\n0.996651 0.245456 0.250588 Mg\n0.501253 0.751172 0.749774 Mg\n0.501253 0.248828 0.749774 Mg\n0.501253 0.751172 0.250226 Mg\n0.501253 0.248828 0.250226 Mg\n0.749373 0.728070 0.000000 Mg\n0.749373 0.271930 0.000000 Mg\n0.750441 0.746651 0.500000 Mg\n0.750441 0.253349 0.500000 Mg\n0.252445 0.753812 0.000000 Mg\n0.252445 0.246188 0.000000 Mg\n0.248553 0.749492 0.500000 Mg\n0.248553 0.250508 0.500000 Mg\n0.754002 0.000000 0.726757 Mg\n0.749788 0.500000 0.742573 Mg\n0.754002 0.000000 0.273243 Mg\n0.749788 0.500000 0.257427 Mg\n0.244771 0.000000 0.751267 Mg\n0.253788 0.500000 0.747108 Mg\n0.244771 0.000000 0.248733 Mg\n0.253788 0.500000 0.252892 Mg\n0.724737 0.500000 0.000000 O\n0.743998 0.000000 0.500000 O\n0.742453 0.500000 0.500000 O\n0.260618 0.000000 0.000000 O\n0.286413 0.500000 0.000000 O\n0.255065 0.000000 0.500000 O\n0.256189 0.500000 0.500000 O\n0.747764 0.754418 0.750536 O\n0.747764 0.245582 0.750536 O\n0.747764 0.754418 0.249464 O\n0.747764 0.245582 0.249464 O\n0.249641 0.750920 0.754049 O\n0.249641 0.249080 0.754049 O\n0.249641 0.750920 0.245951 O\n0.249641 0.249080 0.245951 O\n0.976342 0.771108 0.000000 O\n0.976342 0.228892 0.000000 O\n0.999614 0.754256 0.500000 O\n0.999614 0.245744 0.500000 O\n0.510973 0.762879 0.000000 O\n0.510973 0.237121 0.000000 O\n0.498966 0.752935 0.500000 O\n0.498966 0.247065 0.500000 O\n0.996602 0.000000 0.733639 O\n0.996277 0.500000 0.721015 O\n0.996602 0.000000 0.266361 O\n0.996277 0.500000 0.278985 O\n0.507953 0.000000 0.754313 O\n0.502431 0.500000 0.745148 O\n0.507953 0.000000 0.245687 O\n0.502431 0.500000 0.254852 O\n",
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{
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"structure_string": "Pm1 Y1 Tl2\n1.0\n0.000000 3.841016 3.841016\n3.841016 0.000000 3.841016\n3.841016 3.841016 0.000000\nPm Y Tl\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Pm\n0.000000 0.000000 0.000000 Y\n0.250000 0.250000 0.250000 Tl\n0.750000 0.750000 0.750000 Tl\n",
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{
"id": "mp-772639",
"created_at": "2022-09-04T14:45:22.692238Z",
"structure_string": "Na10 Li2 Mn4 P4 C4 O28\n1.0\n6.812774 0.000000 0.000000\n-0.036663 8.962663 0.000000\n-0.020245 -0.021610 10.329746\nNa Li Mn P C O\n10 2 4 4 4 28\ndirect\n0.250115 0.917126 0.879738 Na\n0.248902 0.917647 0.380579 Na\n0.001726 0.741499 0.624180 Na\n0.498384 0.741462 0.624063 Na\n0.002322 0.740710 0.123957 Na\n0.497759 0.740590 0.123860 Na\n0.501838 0.259126 0.875372 Na\n0.998179 0.258958 0.875486 Na\n0.502624 0.258509 0.376876 Na\n0.751034 0.083720 0.120599 Na\n0.994327 0.264114 0.378686 Li\n0.751114 0.083919 0.619744 Li\n0.749990 0.638698 0.888538 Mn\n0.750152 0.638207 0.388792 Mn\n0.248380 0.359085 0.610282 Mn\n0.249135 0.360369 0.112320 Mn\n0.249941 0.588841 0.850842 P\n0.247313 0.587414 0.350722 P\n0.750063 0.407363 0.647815 P\n0.752078 0.409661 0.149935 P\n0.750044 0.941098 0.865207 C\n0.753786 0.945718 0.370868 C\n0.249277 0.059946 0.631608 C\n0.248749 0.060218 0.132897 C\n0.250327 0.916572 0.641962 O\n0.250350 0.916686 0.143207 O\n0.750245 0.879496 0.979730 O\n0.749602 0.887595 0.486570 O\n0.750212 0.856288 0.762881 O\n0.749518 0.857987 0.269646 O\n0.067184 0.681238 0.892146 O\n0.433447 0.681631 0.892316 O\n0.066316 0.681472 0.392339 O\n0.432455 0.677669 0.393476 O\n0.249696 0.571079 0.700074 O\n0.750043 0.566291 0.588117 O\n0.249534 0.572322 0.200041 O\n0.750204 0.568862 0.090850 O\n0.250016 0.430793 0.911375 O\n0.751775 0.426968 0.798355 O\n0.240140 0.426948 0.408544 O\n0.757908 0.424101 0.301304 O\n0.567130 0.313122 0.607576 O\n0.930500 0.312829 0.604538 O\n0.567222 0.318380 0.108774 O\n0.933477 0.318136 0.106093 O\n0.249382 0.144281 0.734829 O\n0.246348 0.144831 0.235991 O\n0.248217 0.123324 0.517878 O\n0.249905 0.123007 0.018974 O\n0.749738 0.084692 0.852405 O\n0.761874 0.089404 0.357045 O\n",
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"formula_full": "Na10 Li2 Mn4 P4 C4 O28",
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},
{
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"formula_full": "Mg1 Ti1 Mn5 P6 O24",
"formula_reduced": "MgTiMn5(PO4)6",
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},
{
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"structure_string": "Li4 Fe4 P6 O24\n1.0\n8.536044 0.000000 0.000000\n4.209035 7.437938 0.000000\n4.211057 2.319190 7.354367\nLi Fe P O\n4 4 6 24\ndirect\n0.221435 0.396741 0.127934 Li\n0.348822 0.205920 0.452467 Li\n0.651178 0.794080 0.547533 Li\n0.778565 0.603259 0.872066 Li\n0.849761 0.352109 0.440042 Fe\n0.355888 0.863302 0.926889 Fe\n0.644112 0.136698 0.073111 Fe\n0.150239 0.647891 0.559958 Fe\n0.533336 0.465996 0.250905 P\n0.754408 0.956764 0.748985 P\n0.039069 0.248908 0.745024 P\n0.960931 0.751092 0.254976 P\n0.245592 0.043236 0.251015 P\n0.466664 0.534004 0.749095 P\n0.987824 0.554062 0.263031 O\n0.669097 0.479826 0.306381 O\n0.529170 0.616129 0.062876 O\n0.120074 0.813806 0.092044 O\n0.328919 0.490111 0.391856 O\n0.759827 0.138318 0.592152 O\n0.682346 0.986250 0.934830 O\n0.598677 0.265249 0.240181 O\n0.947637 0.791058 0.739558 O\n0.242398 0.110154 0.749697 O\n0.620218 0.881603 0.747942 O\n0.046572 0.256402 0.561195 O\n0.953428 0.743598 0.438805 O\n0.379782 0.118397 0.252058 O\n0.757602 0.889846 0.250303 O\n0.052363 0.208942 0.260442 O\n0.401323 0.734751 0.759818 O\n0.317654 0.013750 0.065170 O\n0.240173 0.861682 0.407848 O\n0.671081 0.509889 0.608144 O\n0.879926 0.186194 0.907956 O\n0.470830 0.383871 0.937124 O\n0.330903 0.520174 0.693619 O\n0.012176 0.445938 0.736969 O\n",
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"elements": [
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],
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"formula_full": "Li4 Fe4 P6 O24",
"formula_reduced": "Li2Fe2(PO4)3",
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},
{
"id": "mp-1225130",
"created_at": "2022-09-04T14:45:22.794747Z",
"structure_string": "Er2 Cu6 Te6\n1.0\n7.306251 -3.726923 0.000000\n7.306251 3.726923 0.000000\n5.405145 0.000000 6.168926\nEr Cu Te\n2 6 6\ndirect\n0.833836 0.833836 0.833836 Er\n0.166164 0.166164 0.166164 Er\n0.973802 0.628139 0.273390 Cu\n0.273390 0.973802 0.628139 Cu\n0.628139 0.273390 0.973802 Cu\n0.371861 0.726610 0.026198 Cu\n0.726610 0.026198 0.371861 Cu\n0.026198 0.371861 0.726610 Cu\n0.738610 0.419773 0.096389 Te\n0.419773 0.096389 0.738610 Te\n0.096389 0.738610 0.419773 Te\n0.903611 0.261390 0.580227 Te\n0.580227 0.903611 0.261390 Te\n0.261390 0.580227 0.903611 Te\n",
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"elements": [
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],
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"density": 7.322090871130453,
"density_atomic": 0.04167191622092131,
"volume": 335.9576729272489,
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"formula_full": "Er2 Cu6 Te6",
"formula_reduced": "Er(CuTe)3",
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"updated_at": "2021-11-28T01:37:01.351000Z",
"spacegroup": 148
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{
"id": "mp-1218706",
"created_at": "2022-09-04T14:45:22.970524Z",
"structure_string": "Sr2 La2 Fe1 Co1 O8\n1.0\n2.750968 -6.398225 0.000000\n2.750968 6.398225 0.000000\n0.000000 0.000000 5.471627\nSr La Fe Co O\n2 2 1 1 8\ndirect\n0.143660 0.856340 0.500000 Sr\n0.355753 0.644247 0.000000 Sr\n0.640740 0.359260 0.000000 La\n0.860095 0.139905 0.500000 La\n0.496048 0.503952 0.500000 Fe\n0.003545 0.996455 0.000000 Co\n0.249851 0.249677 0.751249 O\n0.750323 0.750149 0.248751 O\n0.750323 0.750149 0.751249 O\n0.249851 0.249677 0.248751 O\n0.822869 0.177131 0.000000 O\n0.335834 0.664166 0.500000 O\n0.675376 0.324624 0.500000 O\n0.165732 0.834268 0.000000 O\n",
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],
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"formula_full": "Sr2 La2 Fe1 Co1 O8",
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}
]
}