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{
"id": "mp-34783",
"created_at": "2022-09-04T14:47:25.601774Z",
"structure_string": "Ga4 Cu2 O8\n1.0\n-2.861009 2.936780 4.432179\n2.861009 -2.936780 4.432179\n2.861009 2.936780 -4.432179\nGa Cu O\n4 2 8\ndirect\n0.610895 0.860895 0.750000 Ga\n0.389105 0.139105 0.250000 Ga\n0.000000 0.500000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.261694 0.746950 0.985256 O\n0.779483 0.266441 0.513042 O\n0.261694 0.276437 0.514744 O\n0.253398 0.266441 0.986958 O\n0.746602 0.733559 0.013042 O\n0.738306 0.723563 0.485256 O\n0.220517 0.733559 0.486958 O\n0.738306 0.253050 0.014744 O\n",
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{
"id": "mp-1014366",
"created_at": "2022-09-04T14:47:25.898296Z",
"structure_string": "Cr2 N4\n1.0\n4.650667 0.000000 0.000000\n0.000000 4.650667 0.000000\n0.000000 0.000000 2.652450\nCr N\n2 4\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.798967 0.201033 0.500000 N\n0.201033 0.798967 0.500000 N\n0.298967 0.298967 0.000000 N\n0.701033 0.701033 0.000000 N\n",
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{
"id": "mp-1147732",
"created_at": "2022-09-04T14:47:25.606355Z",
"structure_string": "Li12 Zn3 P6 S24\n1.0\n6.377077 0.000000 0.000000\n-0.031962 8.004352 0.000000\n-0.069792 -0.005665 18.427760\nLi Zn P S\n12 3 6 24\ndirect\n0.692801 0.238054 0.668846 Li\n0.688502 0.239591 0.335126 Li\n0.297729 0.273643 0.832417 Li\n0.308965 0.261516 0.165562 Li\n0.684261 0.756697 0.332118 Li\n0.691183 0.753020 0.002322 Li\n0.302090 0.743279 0.831565 Li\n0.308998 0.737697 0.504866 Li\n0.304842 0.745161 0.165895 Li\n0.850765 0.995447 0.840184 Li\n0.854025 0.001648 0.171182 Li\n0.139506 0.508601 0.341117 Li\n0.692732 0.260594 0.998933 Zn\n0.302081 0.243433 0.502119 Zn\n0.697033 0.741666 0.666709 Zn\n0.198142 0.996788 0.665367 P\n0.170803 0.996125 0.335665 P\n0.199685 0.010686 0.997401 P\n0.824082 0.511541 0.835806 P\n0.808468 0.488487 0.501587 P\n0.820358 0.495926 0.166745 P\n0.322077 0.211823 0.701944 S\n0.319732 0.216210 0.373174 S\n0.333998 0.231038 0.033838 S\n0.670465 0.290389 0.869967 S\n0.663567 0.273431 0.537240 S\n0.672488 0.283248 0.202897 S\n0.333817 0.775253 0.698644 S\n0.324480 0.787067 0.373024 S\n0.320989 0.796983 0.035821 S\n0.665270 0.719577 0.870258 S\n0.686692 0.711288 0.538508 S\n0.673257 0.711359 0.200086 S\n0.208176 0.010137 0.885723 S\n0.178193 0.994459 0.553384 S\n0.206046 0.003506 0.224030 S\n0.817883 0.497385 0.723107 S\n0.784368 0.498675 0.390253 S\n0.837026 0.498887 0.054168 S\n0.886178 0.983898 0.704977 S\n0.873746 0.996505 0.371937 S\n0.883924 0.016452 0.033165 S\n0.113574 0.509965 0.878965 S\n0.114557 0.482241 0.539466 S\n0.121098 0.500622 0.207382 S\n",
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],
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"density_atomic": 0.04784010525346927,
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"formula_full": "Li12 Zn3 P6 S24",
"formula_reduced": "Li4Zn(PS4)2",
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},
{
"id": "mp-1101432",
"created_at": "2022-09-04T14:47:25.609166Z",
"structure_string": "Ti8 Pb8 O23\n1.0\n3.953370 0.000000 0.000000\n0.000000 11.512371 0.000000\n0.000000 5.042336 11.488354\nTi Pb O\n8 8 23\ndirect\n0.500000 0.146279 0.735847 Ti\n0.500000 0.389814 0.240465 Ti\n0.500000 0.764672 0.989934 Ti\n0.500000 0.265238 0.990611 Ti\n0.500000 0.512043 0.492299 Ti\n0.500000 0.014187 0.489690 Ti\n0.500000 0.639763 0.740590 Ti\n0.500000 0.888500 0.240062 Ti\n0.000000 0.876681 0.749981 Pb\n0.000000 0.748514 0.500573 Pb\n0.000000 0.379231 0.750622 Pb\n0.000000 0.251562 0.495794 Pb\n0.000000 0.123864 0.249710 Pb\n0.000000 0.624620 0.250934 Pb\n0.000000 0.500627 0.000345 Pb\n0.000000 0.000726 0.998270 Pb\n0.500000 0.604634 0.595982 O\n0.500000 0.984496 0.843763 O\n0.500000 0.730401 0.846403 O\n0.500000 0.478585 0.846300 O\n0.500000 0.854314 0.596847 O\n0.500000 0.981192 0.347338 O\n0.500000 0.728099 0.347573 O\n0.500000 0.855556 0.096526 O\n0.500000 0.604418 0.096762 O\n0.500000 0.229713 0.843415 O\n0.500000 0.480010 0.347005 O\n0.500000 0.349000 0.600618 O\n0.500000 0.107341 0.598517 O\n0.500000 0.230215 0.348078 O\n0.500000 0.354940 0.095691 O\n0.500000 0.104773 0.097368 O\n0.000000 0.917983 0.222593 O\n0.000000 0.292268 0.968729 O\n0.000000 0.794552 0.970321 O\n0.000000 0.044765 0.473499 O\n0.000000 0.540601 0.472775 O\n0.000000 0.667252 0.721079 O\n0.000000 0.417987 0.220817 O\n",
"nsites": 39,
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"elements": [
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"Pb",
"O"
],
"chemical_system": "O-Pb-Ti",
"density": 7.64908879758719,
"density_atomic": 0.07458896115586514,
"volume": 522.8655741498194,
"volume_molar": 8.073769451508793,
"formula_full": "Ti8 Pb8 O23",
"formula_reduced": "Ti8Pb8O23",
"formula_anonymous": "A8B8C23",
"energy": -310.0226966,
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"spacegroup": 6
},
{
"id": "mp-1080629",
"created_at": "2022-09-04T14:47:25.621540Z",
"structure_string": "Ce18 Se36\n1.0\n0.000000 -0.000000 -12.628151\n-20.130685 0.127810 -6.314076\n-5.797560 19.278204 -6.314076\nCe Se\n18 36\ndirect\n0.531414 0.473644 0.878238 Ce\n0.116704 0.878238 0.473644 Ce\n0.468586 0.121762 0.526356 Ce\n0.883296 0.526356 0.121762 Ce\n0.468586 0.526356 0.121762 Ce\n0.883296 0.121762 0.526356 Ce\n0.531414 0.878238 0.473644 Ce\n0.116704 0.473644 0.878238 Ce\n0.563162 0.729561 0.729561 Ce\n0.977716 0.729561 0.729561 Ce\n0.436838 0.270439 0.270439 Ce\n0.022284 0.270439 0.270439 Ce\n0.082792 0.714572 0.119843 Ce\n0.082792 0.119843 0.714572 Ce\n0.917208 0.880157 0.285428 Ce\n0.917208 0.285428 0.880157 Ce\n0.152078 0.847922 0.847922 Ce\n0.847922 0.152078 0.152078 Ce\n0.747962 0.752038 0.752038 Se\n0.252038 0.247962 0.247962 Se\n0.000000 0.779029 0.220971 Se\n1.000000 0.220971 0.779029 Se\n0.103338 0.804270 0.989054 Se\n0.103338 0.989054 0.804270 Se\n0.896662 0.010946 0.195730 Se\n0.896662 0.195730 0.010946 Se\n0.500000 0.500000 -0.000000 Se\n-0.000000 0.000000 0.500000 Se\n0.500000 0.000000 0.500000 Se\n-0.000000 0.500000 -0.000000 Se\n0.375352 0.799407 0.799407 Se\n0.025833 0.799407 0.799407 Se\n0.624648 0.200593 0.200593 Se\n0.974167 0.200593 0.200593 Se\n0.656715 0.558894 0.127675 Se\n0.656715 0.127675 0.558894 Se\n0.343285 0.872325 0.441106 Se\n0.343285 0.441106 0.872325 Se\n0.287993 0.632280 0.139683 Se\n0.940045 0.139683 0.632280 Se\n0.712007 0.860317 0.367720 Se\n0.059955 0.367720 0.860317 Se\n0.712007 0.367720 0.860317 Se\n0.059955 0.860317 0.367720 Se\n0.287993 0.139683 0.632280 Se\n0.940045 0.632280 0.139683 Se\n0.557838 0.592747 0.774843 Se\n0.074572 0.774843 0.592747 Se\n0.442162 0.225157 0.407253 Se\n0.925428 0.407253 0.225157 Se\n0.442162 0.407253 0.225157 Se\n0.925428 0.225157 0.407253 Se\n0.557838 0.774843 0.592747 Se\n0.074572 0.592747 0.774843 Se\n",
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"volume": 4891.419148680214,
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"formula_full": "Ce18 Se36",
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"updated_at": "2021-11-28T01:38:09.506000Z",
"spacegroup": 71
},
{
"id": "mp-754888",
"created_at": "2022-09-04T14:47:25.627122Z",
"structure_string": "Li4 Cr2 Fe6 O16\n1.0\n2.965074 -5.089566 0.000000\n2.965074 5.089566 0.000000\n0.000000 0.000000 9.599573\nLi Cr Fe O\n4 2 6 16\ndirect\n0.331992 0.668008 0.894385 Li\n0.999745 0.000255 0.997427 Li\n0.000255 0.999745 0.497427 Li\n0.668008 0.331992 0.394385 Li\n0.335909 0.664091 0.484680 Cr\n0.664091 0.335909 0.984680 Cr\n0.168806 0.338220 0.212919 Fe\n0.661780 0.831194 0.212919 Fe\n0.168722 0.831278 0.213109 Fe\n0.831278 0.168722 0.713109 Fe\n0.338220 0.168806 0.712919 Fe\n0.831194 0.661780 0.712919 Fe\n0.166626 0.326883 0.600938 O\n0.481238 0.518762 0.340958 O\n0.333386 0.666614 0.102493 O\n0.999527 0.000473 0.310224 O\n0.000473 0.999527 0.810224 O\n0.673117 0.833374 0.600938 O\n0.042442 0.516850 0.341733 O\n0.483150 0.957558 0.341733 O\n0.834063 0.165937 0.098997 O\n0.165937 0.834063 0.598997 O\n0.516850 0.042442 0.841733 O\n0.957558 0.483150 0.841733 O\n0.666614 0.333386 0.602493 O\n0.326883 0.166626 0.100938 O\n0.518762 0.481238 0.840958 O\n0.833374 0.673117 0.100938 O\n",
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"density_atomic": 0.0966406479165526,
"volume": 289.7331568407683,
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"formula_full": "Li4 Cr2 Fe6 O16",
"formula_reduced": "Li2CrFe3O8",
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{
"id": "mp-1213325",
"created_at": "2022-09-04T14:47:25.778899Z",
"structure_string": "Cu12 B28 Cl4 O52\n1.0\n8.511183 0.000000 0.000000\n0.000000 8.566873 0.000000\n0.000000 0.000000 12.065927\nCu B Cl O\n12 28 4 52\ndirect\n0.750228 0.258154 0.618692 Cu\n0.249772 0.741846 0.118692 Cu\n0.249772 0.758154 0.618692 Cu\n0.750228 0.241846 0.118692 Cu\n0.028678 0.516257 0.844784 Cu\n0.971322 0.483743 0.344784 Cu\n0.971322 0.016257 0.844784 Cu\n0.028678 0.983743 0.344784 Cu\n0.528529 0.015210 0.843242 Cu\n0.471471 0.984790 0.343242 Cu\n0.471471 0.515210 0.843242 Cu\n0.528529 0.484790 0.343242 Cu\n0.250640 0.092662 0.521810 B\n0.749360 0.907338 0.021810 B\n0.749360 0.592662 0.521810 B\n0.250640 0.407338 0.021810 B\n0.405642 0.247471 0.675566 B\n0.594358 0.752529 0.175566 B\n0.594358 0.747471 0.675566 B\n0.405642 0.252529 0.175566 B\n0.250541 0.043382 0.993130 B\n0.749459 0.956618 0.493130 B\n0.749459 0.543382 0.993130 B\n0.250541 0.456618 0.493130 B\n0.253694 0.244302 0.847846 B\n0.746306 0.755698 0.347846 B\n0.746306 0.744302 0.847846 B\n0.253694 0.255698 0.347846 B\n0.003346 0.501004 0.595486 B\n0.996654 0.498996 0.095486 B\n0.996654 0.001004 0.595486 B\n0.003346 0.998996 0.095486 B\n0.095376 0.246987 0.676518 B\n0.904624 0.753013 0.176518 B\n0.904624 0.746987 0.676518 B\n0.095376 0.253013 0.176518 B\n0.503379 0.001111 0.595364 B\n0.496621 0.998889 0.095364 B\n0.496621 0.501111 0.595364 B\n0.503379 0.498889 0.095364 B\n0.248954 0.724378 0.833859 Cl\n0.751046 0.275622 0.333859 Cl\n0.751046 0.224378 0.833859 Cl\n0.248954 0.775622 0.333859 Cl\n0.529406 0.169353 0.614879 O\n0.470594 0.830647 0.114879 O\n0.470594 0.669353 0.614879 O\n0.529406 0.330647 0.114879 O\n0.089087 0.051166 0.498872 O\n0.910913 0.948834 0.998872 O\n0.910913 0.551166 0.498872 O\n0.089087 0.448834 0.998872 O\n0.329638 0.359849 0.920160 O\n0.670362 0.640151 0.420160 O\n0.670362 0.859849 0.920160 O\n0.329638 0.140151 0.420160 O\n0.249219 0.231416 0.605740 O\n0.750781 0.768584 0.105740 O\n0.750781 0.731416 0.605740 O\n0.249219 0.268584 0.105740 O\n0.375246 0.168702 0.780152 O\n0.624754 0.831298 0.280152 O\n0.624754 0.668702 0.780152 O\n0.375246 0.331298 0.280152 O\n0.022005 0.833771 0.614090 O\n0.977995 0.166229 0.114090 O\n0.977995 0.333771 0.614090 O\n0.022005 0.666229 0.114090 O\n0.169335 0.119826 0.910975 O\n0.830665 0.880174 0.410975 O\n0.830665 0.619826 0.910975 O\n0.169335 0.380174 0.410975 O\n0.137255 0.324097 0.778753 O\n0.862745 0.675903 0.278753 O\n0.862745 0.824097 0.778753 O\n0.137255 0.175903 0.278753 O\n0.411739 0.039750 0.990812 O\n0.588261 0.960250 0.490812 O\n0.588261 0.539750 0.990812 O\n0.411739 0.460250 0.490812 O\n0.663081 0.467214 0.575807 O\n0.336919 0.532786 0.075807 O\n0.336919 0.967214 0.575807 O\n0.663081 0.032786 0.075807 O\n0.440263 0.411791 0.690638 O\n0.559737 0.588209 0.190638 O\n0.559737 0.911791 0.690638 O\n0.440263 0.088209 0.190638 O\n0.041849 0.087056 0.695821 O\n0.958151 0.912944 0.195821 O\n0.958151 0.587056 0.695821 O\n0.041849 0.412944 0.195821 O\n0.170447 0.540693 0.572203 O\n0.829553 0.459307 0.072203 O\n0.829553 0.040693 0.572203 O\n0.170447 0.959307 0.072203 O\n",
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"elements": [
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"volume": 879.7777021242579,
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"formula_full": "Cu12 B28 Cl4 O52",
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},
{
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