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{
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{
"id": "mp-1233493",
"created_at": "2022-09-04T14:39:45.701557Z",
"structure_string": "Mg1 Si6 O12\n1.0\n4.759997 0.146377 1.705407\n2.036303 7.532948 2.355086\n0.067122 0.220784 7.535572\nMg Si O\n1 6 12\ndirect\n0.741967 0.551776 0.252313 Mg\n0.282772 0.329489 0.315996 Si\n0.984759 0.168508 0.177216 Si\n0.666152 0.643318 0.678926 Si\n0.985681 0.830542 0.833214 Si\n0.998293 0.231841 0.752538 Si\n0.029005 0.778090 0.257528 Si\n0.727794 0.423202 0.751668 O\n0.894797 0.051407 0.777871 O\n0.359572 0.701198 0.255436 O\n0.880996 0.987357 0.267798 O\n0.261817 0.254758 0.557356 O\n0.110976 0.201796 0.941489 O\n0.319212 0.741660 0.721456 O\n0.792148 0.738782 0.780072 O\n0.667328 0.326876 0.236452 O\n0.252960 0.151913 0.260702 O\n0.944077 0.754765 0.070059 O\n0.799695 0.677363 0.442269 O\n",
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"formula_full": "Mg1 Si6 O12",
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"spacegroup": 1
},
{
"id": "mp-1223470",
"created_at": "2022-09-04T14:39:45.606562Z",
"structure_string": "K1 Na7 Al8 Si8 O32\n1.0\n-8.500721 0.000000 0.000000\n0.010586 10.089016 0.000000\n-0.003956 -5.035467 -8.754561\nK Na Al Si O\n1 7 8 8 32\ndirect\n0.741350 0.999449 0.999122 K\n0.244366 0.000643 0.001029 Na\n0.750637 0.003785 0.555799 Na\n0.750359 0.555170 0.001954 Na\n0.751399 0.447446 0.442456 Na\n0.251142 0.006136 0.447730 Na\n0.250513 0.445067 0.001823 Na\n0.250364 0.552213 0.551499 Na\n0.932846 0.090815 0.329787 Al\n0.935757 0.238526 0.906118 Al\n0.935170 0.666802 0.760807 Al\n0.435321 0.906543 0.668140 Al\n0.435089 0.761210 0.093269 Al\n0.433083 0.328508 0.237930 Al\n0.440452 0.329750 0.663035 Al\n0.940891 0.663497 0.333722 Al\n0.047370 0.329409 0.663099 Si\n0.547282 0.663021 0.333686 Si\n0.563529 0.092686 0.330980 Si\n0.561001 0.237973 0.903818 Si\n0.561274 0.666246 0.762283 Si\n0.061368 0.904777 0.666785 Si\n0.062030 0.761918 0.094788 Si\n0.063554 0.329724 0.237185 Si\n0.971617 0.171160 0.525135 O\n0.993955 0.351669 0.828140 O\n0.989357 0.475485 0.646968 O\n0.493140 0.827542 0.477428 O\n0.488946 0.648131 0.172544 O\n0.471071 0.524209 0.352952 O\n0.740069 0.017982 0.305517 O\n0.740173 0.289997 0.969704 O\n0.740072 0.681394 0.709720 O\n0.240558 0.971569 0.681332 O\n0.240569 0.710070 0.026779 O\n0.240446 0.302265 0.283707 O\n0.438067 0.960668 0.217463 O\n0.440670 0.257515 0.039778 O\n0.440107 0.782613 0.743367 O\n0.940444 0.040575 0.779698 O\n0.940171 0.739173 0.959013 O\n0.937748 0.219411 0.260099 O\n0.512016 0.158567 0.508666 O\n0.497707 0.347048 0.837915 O\n0.499743 0.491134 0.652965 O\n0.999205 0.837341 0.491709 O\n0.000915 0.653843 0.162803 O\n0.013343 0.508258 0.348751 O\n0.068696 0.943269 0.225957 O\n0.066871 0.283632 0.057504 O\n0.067047 0.773594 0.716950 O\n0.566602 0.058029 0.771493 O\n0.567351 0.713729 0.942335 O\n0.568805 0.228020 0.286061 O\n0.237222 0.316834 0.648430 O\n0.737150 0.648462 0.331372 O\n",
"nsites": 56,
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"elements": [
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"Na",
"Al",
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"O"
],
"chemical_system": "Al-K-Na-O-Si",
"density": 2.5489868059074006,
"density_atomic": 0.07458458550749618,
"volume": 750.8253832740236,
"volume_molar": 8.074243114744856,
"formula_full": "K1 Na7 Al8 Si8 O32",
"formula_reduced": "KNa7Al8(SiO4)8",
"formula_anonymous": "AB7C8D8E32",
"energy": -418.28532176,
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"updated_at": "2021-11-28T01:34:26.867000Z",
"spacegroup": 1
},
{
"id": "mp-1220004",
"created_at": "2022-09-04T14:39:58.471784Z",
"structure_string": "P4 Ir4 S4\n1.0\n5.693542 0.000000 0.000000\n0.000000 5.693542 0.000000\n0.000000 0.000000 5.693542\nP Ir S\n4 4 4\ndirect\n0.887824 0.112176 0.612176 P\n0.112176 0.612176 0.887824 P\n0.612176 0.887824 0.112176 P\n0.387824 0.387824 0.387824 P\n0.494601 0.505399 0.005399 Ir\n0.505399 0.005399 0.494601 Ir\n0.005399 0.494601 0.505399 Ir\n0.994601 0.994601 0.994601 Ir\n0.109719 0.890281 0.390281 S\n0.890281 0.390281 0.109719 S\n0.390281 0.109719 0.890281 S\n0.609719 0.609719 0.609719 S\n",
"nsites": 12,
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"elements": [
"P",
"Ir",
"S"
],
"chemical_system": "Ir-P-S",
"density": 9.186224548062178,
"density_atomic": 0.06501800805638483,
"volume": 184.5642516392286,
"volume_molar": 9.262265855295794,
"formula_full": "P4 Ir4 S4",
"formula_reduced": "PIrS",
"formula_anonymous": "ABC",
"energy": -84.36105627,
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"updated_at": "2021-11-28T01:34:51.408000Z",
"spacegroup": 198
},
{
"id": "mp-1233370",
"created_at": "2022-09-04T14:40:04.162996Z",
"structure_string": "Rb1 Mg1 Cu2 H3 S2 O10\n1.0\n-4.787593 -3.149805 1.823180\n4.832593 -3.227633 -1.845801\n5.248024 -3.202146 6.246398\nRb Mg Cu H S O\n1 1 2 3 2 10\ndirect\n0.474090 0.984374 0.540161 Rb\n0.120120 0.598612 0.291384 Mg\n0.041793 0.494425 0.965841 Cu\n0.546995 0.985969 0.963319 Cu\n0.759773 0.507725 0.731456 H\n0.366584 0.473003 0.155340 H\n0.614136 0.477553 0.886143 H\n0.089351 0.199269 0.720869 S\n0.849543 0.803602 0.343233 S\n0.811861 0.030254 0.781621 O\n0.199694 0.408380 0.785098 O\n0.135246 0.941403 0.294745 O\n0.763126 0.563951 0.301141 O\n0.722965 0.411687 0.862930 O\n0.290302 0.597227 0.109118 O\n0.211917 0.018146 0.776974 O\n0.746384 0.994775 0.240866 O\n0.136552 0.352143 0.523762 O\n0.778217 0.698422 0.529998 O\n",
"nsites": 19,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"Cu",
"H",
"S",
"O"
],
"chemical_system": "Cu-H-Mg-O-Rb-S",
"density": 3.0445124461760686,
"density_atomic": 0.0750745028341738,
"volume": 253.08192905343128,
"volume_molar": 8.021552634589982,
"formula_full": "Rb1 Mg1 Cu2 H3 S2 O10",
"formula_reduced": "RbMgCu2H3(SO5)2",
"formula_anonymous": "ABC2D2E3F10",
"energy": -110.28327304,
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"updated_at": "2021-11-28T01:35:07.603000Z",
"spacegroup": 1
},
{
"id": "mp-1177116",
"created_at": "2022-09-04T14:39:47.128287Z",
"structure_string": "Li20 Fe4 O16 F4\n1.0\n5.205397 -0.239892 -0.000203\n-2.267884 -4.747339 8.911154\n0.670245 -9.737311 -0.001557\nLi Fe O F\n20 4 16 4\ndirect\n0.767687 0.934196 0.526755 Li\n0.267593 0.934286 0.026733 Li\n0.416665 0.434364 0.288955 Li\n0.916681 0.434403 0.788956 Li\n0.556777 0.560865 0.681454 Li\n0.056665 0.560812 0.181503 Li\n0.253926 0.060737 0.507836 Li\n0.753965 0.060795 0.007833 Li\n0.793755 0.745434 0.393048 Li\n0.293715 0.745465 0.893060 Li\n0.201620 0.245576 0.611336 Li\n0.701667 0.245586 0.111354 Li\n0.708518 0.455320 0.481425 Li\n0.208445 0.455370 0.981428 Li\n0.496752 0.955228 0.313479 Li\n0.996750 0.955236 0.813520 Li\n0.557827 0.043191 0.742472 Li\n0.057831 0.043164 0.242435 Li\n0.235623 0.543224 0.464314 Li\n0.735689 0.543306 0.964337 Li\n0.322939 0.231879 0.917790 Fe\n0.658950 0.731752 0.100279 Fe\n0.822564 0.231574 0.417944 Fe\n0.159134 0.731776 0.600228 Fe\n0.266533 0.111287 0.828561 O\n0.766358 0.111155 0.328591 O\n0.594919 0.611116 0.310190 O\n0.094993 0.611122 0.810240 O\n0.516910 0.760601 0.539483 O\n0.016821 0.760625 0.039451 O\n0.493665 0.260478 0.449803 O\n0.993924 0.260600 0.949776 O\n0.932886 0.590936 0.562933 O\n0.432744 0.590956 0.062942 O\n0.908259 0.091002 0.595892 O\n0.408384 0.091219 0.095793 O\n0.118340 0.903429 0.443754 O\n0.618234 0.903470 0.943741 O\n0.034498 0.403152 0.403108 O\n0.534744 0.403416 0.903039 O\n0.370270 0.418955 0.629985 F\n0.870192 0.418967 0.129959 F\n0.798797 0.919041 0.201089 F\n0.298863 0.919088 0.701121 F\n",
"nsites": 44,
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"elements": [
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"Fe",
"O",
"F"
],
"chemical_system": "F-Fe-Li-O",
"density": 2.5600221379271635,
"density_atomic": 0.09771757760368496,
"volume": 450.27722830432447,
"volume_molar": 6.162801931525678,
"formula_full": "Li20 Fe4 O16 F4",
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"formula_anonymous": "ABC4D5",
"energy": -252.02669602,
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"updated_at": "2021-11-28T01:34:32.071000Z",
"spacegroup": 4
},
{
"id": "mp-1200209",
"created_at": "2022-09-04T14:40:00.494224Z",
"structure_string": "Li4 B12 O18 F4\n1.0\n8.169612 2.444480 0.000000\n-8.169612 2.444480 0.000000\n0.000000 0.381015 10.158188\nLi B O F\n4 12 18 4\ndirect\n0.080784 0.154023 0.621014 Li\n0.154023 0.080784 0.121014 Li\n0.938099 0.452955 0.451200 Li\n0.452955 0.938099 0.951200 Li\n0.525036 0.790949 0.516042 B\n0.790949 0.525036 0.016042 B\n0.829060 0.897009 0.355565 B\n0.897009 0.829060 0.855565 B\n0.745981 0.452162 0.777887 B\n0.452162 0.745981 0.277887 B\n0.601190 0.089083 0.658755 B\n0.089083 0.601190 0.158755 B\n0.627841 0.302327 0.243563 B\n0.302327 0.627841 0.743563 B\n0.213000 0.025347 0.412351 B\n0.025347 0.213000 0.912351 B\n0.343686 0.580332 0.629192 O\n0.580332 0.343686 0.129192 O\n0.755435 0.870686 0.483719 O\n0.870686 0.755435 0.983719 O\n0.849085 0.687410 0.752644 O\n0.687410 0.849085 0.252644 O\n0.731764 0.341005 0.671576 O\n0.341005 0.731764 0.171576 O\n0.667331 0.339375 0.903579 O\n0.339375 0.667331 0.403579 O\n0.670209 0.062835 0.549373 O\n0.062835 0.670209 0.049373 O\n0.412662 0.873345 0.754653 O\n0.873345 0.412662 0.254653 O\n0.459585 0.158659 0.352791 O\n0.158659 0.459585 0.852791 O\n0.048043 0.980438 0.318669 O\n0.980438 0.048043 0.818669 O\n0.300241 0.195930 0.518139 F\n0.195930 0.300241 0.018139 F\n0.037372 0.756725 0.469788 F\n0.756725 0.037372 0.969788 F\n",
"nsites": 38,
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"elements": [
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"F"
],
"chemical_system": "B-F-Li-O",
"density": 2.1342810305371622,
"density_atomic": 0.09365898251233906,
"volume": 405.7272349183775,
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"formula_full": "Li4 B12 O18 F4",
"formula_reduced": "Li2B6O9F2",
"formula_anonymous": "A2B2C6D9",
"energy": -294.69263442,
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"updated_at": "2021-11-28T01:34:46.689000Z",
"spacegroup": 9
},
{
"id": "mp-14988",
"created_at": "2022-09-04T14:40:04.708077Z",
"structure_string": "K32 Sn8 O24\n1.0\n6.588966 0.000000 0.000000\n0.000000 11.506977 0.000000\n0.000000 0.000000 19.115674\nK Sn O\n32 8 24\ndirect\n0.876183 0.323909 0.345192 K\n0.376183 0.176091 0.654808 K\n0.123817 0.823909 0.154808 K\n0.623817 0.676091 0.845192 K\n0.123817 0.676091 0.654808 K\n0.623817 0.823909 0.345192 K\n0.876183 0.176091 0.845192 K\n0.376183 0.323909 0.154808 K\n0.744615 0.054744 0.464210 K\n0.244615 0.445256 0.535790 K\n0.255385 0.554744 0.035790 K\n0.755385 0.945256 0.964210 K\n0.255385 0.945256 0.535790 K\n0.755385 0.554744 0.464210 K\n0.744615 0.445256 0.964210 K\n0.244615 0.054744 0.035790 K\n0.730963 0.188083 0.056759 K\n0.230963 0.311917 0.943241 K\n0.269037 0.688083 0.443241 K\n0.769037 0.811917 0.556759 K\n0.269037 0.811917 0.943241 K\n0.769037 0.688083 0.056759 K\n0.730963 0.311917 0.556759 K\n0.230963 0.188083 0.443241 K\n0.545133 0.110382 0.295839 K\n0.045133 0.389618 0.704161 K\n0.454867 0.610382 0.204161 K\n0.954867 0.889618 0.795839 K\n0.454867 0.889618 0.704161 K\n0.954867 0.610382 0.295839 K\n0.545133 0.389618 0.795839 K\n0.045133 0.110382 0.204161 K\n0.892451 0.433538 0.148852 Sn\n0.392451 0.066462 0.851148 Sn\n0.107549 0.933538 0.351148 Sn\n0.607549 0.566462 0.648852 Sn\n0.107549 0.566462 0.851148 Sn\n0.607549 0.933538 0.148852 Sn\n0.892451 0.066462 0.648852 Sn\n0.392451 0.433538 0.351148 Sn\n0.959408 0.094329 0.344353 O\n0.459408 0.405671 0.655647 O\n0.040592 0.594329 0.155647 O\n0.540592 0.905671 0.844353 O\n0.040592 0.905671 0.655647 O\n0.540592 0.594329 0.344353 O\n0.959408 0.405671 0.844353 O\n0.459408 0.094329 0.155647 O\n0.624261 0.481730 0.099317 O\n0.124261 0.018270 0.900683 O\n0.375739 0.981730 0.400683 O\n0.875739 0.518270 0.599317 O\n0.375739 0.518270 0.900683 O\n0.875739 0.981730 0.099317 O\n0.624261 0.018270 0.599317 O\n0.124261 0.481730 0.400683 O\n0.543696 0.352738 0.433723 O\n0.043696 0.147262 0.566277 O\n0.456304 0.852738 0.066277 O\n0.956304 0.647262 0.933723 O\n0.456304 0.647262 0.566277 O\n0.956304 0.852738 0.433723 O\n0.543696 0.147262 0.933723 O\n0.043696 0.352738 0.066277 O\n",
"nsites": 64,
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],
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"volume": 1449.3328203847382,
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"formula_full": "K32 Sn8 O24",
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"formula_anonymous": "AB3C4",
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"updated_at": "2021-11-28T01:34:50.191000Z",
"spacegroup": 61
},
{
"id": "mp-972199",
"created_at": "2022-09-04T14:39:49.648483Z",
"structure_string": "Cs2 Tb2 S4\n1.0\n2.059751 -3.567594 0.000000\n2.059751 3.567594 0.000000\n0.000000 0.000000 16.084958\nCs Tb S\n2 2 4\ndirect\n0.333333 0.666667 0.250000 Cs\n0.666667 0.333333 0.750000 Cs\n0.000000 0.000000 0.000000 Tb\n0.000000 0.000000 0.500000 Tb\n0.333333 0.666667 0.591694 S\n0.666667 0.333333 0.091694 S\n0.666667 0.333333 0.408306 S\n0.333333 0.666667 0.908306 S\n",
"nsites": 8,
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"elements": [
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],
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"density": 5.000819685316132,
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