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{
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{
"id": "mp-1044741",
"created_at": "2022-09-04T14:42:16.546008Z",
"structure_string": "Ca2 Pr2 Co4 O12\n1.0\n5.482468 0.000000 0.000000\n0.000000 5.438400 0.000000\n0.000000 5.355522 7.593460\nCa Pr Co O\n2 2 4 12\ndirect\n0.793378 0.238683 0.248468 Ca\n0.206622 0.238683 0.748468 Ca\n0.289856 0.759866 0.247371 Pr\n0.710144 0.759866 0.747371 Pr\n0.751017 0.000265 0.000213 Co\n0.751801 0.500959 0.499718 Co\n0.248983 0.000265 0.500213 Co\n0.248199 0.500959 0.999718 Co\n0.766469 0.324166 0.746129 O\n0.024343 0.167631 0.038918 O\n0.034212 0.752108 0.462771 O\n0.528493 0.836211 0.460961 O\n0.542894 0.234778 0.043182 O\n0.264674 0.664887 0.761032 O\n0.233531 0.324166 0.246129 O\n0.965788 0.752108 0.962771 O\n0.975657 0.167631 0.538918 O\n0.471507 0.836211 0.960961 O\n0.457106 0.234778 0.543182 O\n0.735326 0.664887 0.261032 O\n",
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{
"id": "mp-1246251",
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"structure_string": "Cr2 Si14 N20\n1.0\n6.735466 0.000000 0.080640\n0.000000 6.905264 0.000000\n-2.485489 0.000000 9.386818\nCr Si N\n2 14 20\ndirect\n0.927895 0.920963 0.653324 Cr\n0.927895 0.079037 0.153324 Cr\n0.544941 0.980306 0.827104 Si\n0.544941 0.019694 0.327104 Si\n0.354939 0.019532 0.024159 Si\n0.354939 0.980468 0.524159 Si\n0.117132 0.398718 0.074466 Si\n0.117132 0.601282 0.574466 Si\n0.660209 0.365666 0.990812 Si\n0.660209 0.634334 0.490812 Si\n0.848884 0.620759 0.810984 Si\n0.848884 0.379241 0.310984 Si\n0.300180 0.623601 0.884202 Si\n0.300180 0.376399 0.384202 Si\n0.485039 0.369851 0.688447 Si\n0.485039 0.630149 0.188447 Si\n0.749342 0.849350 0.805107 N\n0.749342 0.150650 0.305107 N\n0.568806 0.133041 0.977223 N\n0.568806 0.866959 0.477223 N\n0.332414 0.868788 0.874161 N\n0.332414 0.131212 0.374161 N\n0.154160 0.158792 0.041698 N\n0.154160 0.841208 0.541698 N\n0.289452 0.508007 0.725134 N\n0.289452 0.491993 0.225134 N\n0.450375 0.122200 0.675925 N\n0.450375 0.877800 0.175925 N\n0.884750 0.379050 0.130443 N\n0.884750 0.620950 0.630443 N\n0.077381 0.573155 0.937583 N\n0.077381 0.426845 0.437583 N\n0.700435 0.420204 0.824675 N\n0.700435 0.579796 0.324675 N\n0.495967 0.538250 0.023852 N\n0.495967 0.461750 0.523852 N\n",
"nsites": 36,
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"elements": [
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],
"chemical_system": "Cr-N-Si",
"density": 2.947201331324171,
"density_atomic": 0.08219806198649077,
"volume": 437.9665302317784,
"volume_molar": 7.326378036734902,
"formula_full": "Cr2 Si14 N20",
"formula_reduced": "CrSi7N10",
"formula_anonymous": "AB7C10",
"energy": -299.72286311000005,
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"band_gap": 0.6760999999999999,
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"updated_at": "2021-11-28T01:35:40.626000Z",
"spacegroup": 7
},
{
"id": "mp-780288",
"created_at": "2022-09-04T14:42:17.179635Z",
"structure_string": "Li6 Si4 Ni4 O16\n1.0\n5.021067 0.000000 0.000000\n0.000000 6.404060 0.000000\n0.000000 0.261337 10.752826\nLi Si Ni O\n6 4 4 16\ndirect\n0.950564 0.130640 0.093587 Li\n0.953176 0.383581 0.326425 Li\n0.444271 0.628174 0.408530 Li\n0.049436 0.130640 0.593587 Li\n0.046824 0.383581 0.826425 Li\n0.555729 0.628174 0.908530 Li\n0.436663 0.382452 0.157935 Si\n0.942404 0.881157 0.338482 Si\n0.563337 0.382452 0.657935 Si\n0.057596 0.881157 0.838482 Si\n0.946368 0.650050 0.089282 Ni\n0.449280 0.131211 0.414591 Ni\n0.053632 0.650050 0.589282 Ni\n0.550720 0.131211 0.914591 Ni\n0.549752 0.177883 0.082341 O\n0.559953 0.588905 0.090665 O\n0.109554 0.385098 0.157175 O\n0.010420 0.887618 0.192162 O\n0.540383 0.360404 0.307172 O\n0.615866 0.895511 0.364796 O\n0.068853 0.092213 0.405729 O\n0.042758 0.658616 0.403164 O\n0.450248 0.177883 0.582341 O\n0.440047 0.588905 0.590665 O\n0.890446 0.385098 0.657175 O\n0.989580 0.887618 0.692162 O\n0.459617 0.360404 0.807172 O\n0.384134 0.895511 0.864796 O\n0.931147 0.092213 0.905729 O\n0.957242 0.658616 0.903164 O\n",
"nsites": 30,
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"elements": [
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"Ni",
"O"
],
"chemical_system": "Li-Ni-O-Si",
"density": 3.0964763583297827,
"density_atomic": 0.08676553076059461,
"volume": 345.7594247049173,
"volume_molar": 6.940706415565445,
"formula_full": "Li6 Si4 Ni4 O16",
"formula_reduced": "Li3Si2(NiO4)2",
"formula_anonymous": "A2B2C3D8",
"energy": -204.37446057,
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"updated_at": "2021-11-28T01:35:44.767000Z",
"spacegroup": 7
},
{
"id": "mp-753636",
"created_at": "2022-09-04T14:42:17.077328Z",
"structure_string": "Fe4 P4 O16\n1.0\n5.333061 0.000000 0.000000\n0.000000 7.961096 0.000000\n0.000000 2.164349 8.502332\nFe P O\n4 4 16\ndirect\n0.857293 0.027305 0.065876 Fe\n0.318137 0.513736 0.276090 Fe\n0.142707 0.027305 0.565876 Fe\n0.681863 0.513736 0.776090 Fe\n0.664161 0.749417 0.023262 P\n0.814794 0.257924 0.318025 P\n0.335839 0.749417 0.523262 P\n0.185206 0.257924 0.818025 P\n0.166311 0.116491 0.974990 O\n0.402914 0.680343 0.088227 O\n0.730058 0.178071 0.182646 O\n0.842310 0.777010 0.158209 O\n0.080072 0.338357 0.279350 O\n0.625112 0.396754 0.337997 O\n0.833689 0.116491 0.474990 O\n0.219981 0.622308 0.435256 O\n0.349637 0.939074 0.417229 O\n0.597086 0.680343 0.588227 O\n0.269942 0.178071 0.682646 O\n0.157690 0.777010 0.658209 O\n0.919928 0.338357 0.779350 O\n0.374888 0.396754 0.837997 O\n0.780019 0.622308 0.935256 O\n0.650363 0.939074 0.917229 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Fe-O-P",
"density": 2.775045305313403,
"density_atomic": 0.06648501486761642,
"volume": 360.98359980498316,
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"formula_full": "Fe4 P4 O16",
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"spacegroup": 7
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{
"id": "mp-555186",
"created_at": "2022-09-04T14:42:17.781431Z",
"structure_string": "Li4 Zn2 Sn2 S8\n1.0\n6.797050 0.000000 0.000000\n0.000000 6.459176 0.000000\n0.000000 6.473757 8.025246\nLi Zn Sn S\n4 2 2 8\ndirect\n0.663411 0.701396 0.682148 Li\n0.162215 0.965579 0.425996 Li\n0.336589 0.701396 0.182148 Li\n0.837785 0.965579 0.925996 Li\n0.675088 0.207816 0.179849 Zn\n0.324912 0.207816 0.679849 Zn\n0.828472 0.457304 0.429553 Sn\n0.171528 0.457304 0.929553 Sn\n0.344671 0.329024 0.176511 S\n0.180352 0.083671 0.926612 S\n0.327596 0.840235 0.680510 S\n0.833821 0.572075 0.936021 S\n0.166179 0.572075 0.436021 S\n0.819648 0.083671 0.426612 S\n0.672404 0.840235 0.180510 S\n0.655329 0.329024 0.676511 S\n",
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"elements": [
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"S"
],
"chemical_system": "Li-S-Sn-Zn",
"density": 3.075305884410742,
"density_atomic": 0.04541131161218257,
"volume": 352.33512162435875,
"volume_molar": 13.261323106960052,
"formula_full": "Li4 Zn2 Sn2 S8",
"formula_reduced": "Li2ZnSnS4",
"formula_anonymous": "ABC2D4",
"energy": -69.66812983,
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"updated_at": "2021-11-28T01:35:44.119000Z",
"spacegroup": 7
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{
"id": "mp-540033",
"created_at": "2022-09-04T14:42:17.951383Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.167478 0.000000 0.000000\n0.000000 8.411975 0.000000\n0.000000 6.262863 12.368341\nLi Mn P O\n4 4 8 28\ndirect\n0.003535 0.939538 0.189359 Li\n0.996465 0.939538 0.689359 Li\n0.461059 0.503417 0.582288 Li\n0.538941 0.503417 0.082288 Li\n0.519378 0.234057 0.515018 Mn\n0.480622 0.234057 0.015018 Mn\n0.000326 0.767806 0.974275 Mn\n0.999674 0.767806 0.474275 Mn\n0.483857 0.809377 0.618552 P\n0.035118 0.190041 0.383530 P\n0.022959 0.328252 0.140717 P\n0.516143 0.809377 0.118552 P\n0.964882 0.190041 0.883530 P\n0.509202 0.674601 0.356477 P\n0.490798 0.674601 0.856477 P\n0.977041 0.328252 0.640717 P\n0.692432 0.799533 0.865189 O\n0.920183 0.518464 0.068015 O\n0.368620 0.724379 0.058369 O\n0.079817 0.518464 0.568015 O\n0.443990 0.484113 0.441763 O\n0.010122 0.326971 0.256662 O\n0.066208 0.012398 0.891020 O\n0.321356 0.179895 0.414606 O\n0.865436 0.270417 0.437687 O\n0.393333 0.982957 0.109762 O\n0.307568 0.799533 0.365189 O\n0.808214 0.825216 0.095938 O\n0.191786 0.825216 0.595938 O\n0.311373 0.303051 0.123394 O\n0.208807 0.728616 0.856441 O\n0.933792 0.012398 0.391020 O\n0.688627 0.303051 0.623394 O\n0.791193 0.728616 0.356441 O\n0.606667 0.982957 0.609762 O\n0.468576 0.666198 0.243068 O\n0.989878 0.326971 0.756662 O\n0.556010 0.484113 0.941763 O\n0.631380 0.724379 0.558369 O\n0.134564 0.270417 0.937687 O\n0.151821 0.187079 0.636556 O\n0.531424 0.666198 0.743068 O\n0.678644 0.179895 0.914606 O\n0.848179 0.187079 0.136556 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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{
"id": "mp-620369",
"created_at": "2022-09-04T14:42:18.206722Z",
"structure_string": "Ta2 Ag14 S12\n1.0\n7.446771 0.000000 0.000000\n0.000000 7.706159 0.000000\n0.000000 7.604066 10.665079\nTa Ag S\n2 14 12\ndirect\n0.252486 0.999066 0.003416 Ta\n0.747514 0.999066 0.503416 Ta\n0.646620 0.449098 0.848870 Ag\n0.912607 0.904478 0.802483 Ag\n0.469580 0.057853 0.236390 Ag\n0.712253 0.989557 0.970098 Ag\n0.119881 0.365692 0.712073 Ag\n0.353380 0.449098 0.348870 Ag\n0.040318 0.263726 0.520755 Ag\n0.880119 0.365692 0.212073 Ag\n0.570183 0.528218 0.545305 Ag\n0.959682 0.263726 0.020755 Ag\n0.287747 0.989557 0.470098 Ag\n0.087393 0.904478 0.302483 Ag\n0.429817 0.528218 0.045305 Ag\n0.530420 0.057853 0.736390 Ag\n0.770605 0.286102 0.738592 S\n0.512217 0.840243 0.645460 S\n0.240655 0.553906 0.489562 S\n0.487783 0.840243 0.145460 S\n0.759345 0.553906 0.989562 S\n0.260745 0.367618 0.888669 S\n0.748443 0.880906 0.376167 S\n0.251557 0.880906 0.876167 S\n0.995669 0.861535 0.125160 S\n0.229395 0.286102 0.238592 S\n0.739255 0.367618 0.388669 S\n0.004331 0.861535 0.625160 S\n",
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{
"id": "mp-1043970",
"created_at": "2022-09-04T14:42:18.713312Z",
"structure_string": "Ca4 La4 Ta4 Fe4 O24\n1.0\n0.000383 5.620759 0.040228\n0.000049 0.058153 7.891540\n11.652062 0.000726 0.000079\nCa La Ta Fe O\n4 4 4 4 24\ndirect\n0.515408 0.251876 0.278336 Ca\n0.515382 0.252171 0.778335 Ca\n0.015389 0.751881 0.471665 Ca\n0.015566 0.752136 0.971649 Ca\n0.986039 0.247754 0.027113 La\n0.985526 0.247676 0.527103 La\n0.485622 0.747707 0.222866 La\n0.486145 0.747666 0.722875 La\n0.000296 0.498616 0.252087 Ta\n0.000617 0.498610 0.752110 Ta\n0.500196 0.998645 0.497919 Ta\n0.500588 0.998596 0.997883 Ta\n0.000232 0.000294 0.750228 Fe\n0.500318 0.500269 0.999755 Fe\n0.000166 0.000234 0.250214 Fe\n0.500167 0.500256 0.499757 Fe\n0.602616 0.755421 0.014824 O\n0.602656 0.755562 0.514915 O\n0.102681 0.255564 0.235111 O\n0.102390 0.255355 0.735282 O\n0.211346 0.951005 0.092618 O\n0.211257 0.950602 0.592661 O\n0.711255 0.450660 0.157384 O\n0.711238 0.451075 0.657454 O\n0.183720 0.553611 0.108112 O\n0.183939 0.553004 0.607999 O\n0.684030 0.053168 0.141943 O\n0.683668 0.053726 0.641835 O\n0.901647 0.744590 0.267431 O\n0.902484 0.744741 0.767257 O\n0.401588 0.244593 0.482572 O\n0.402283 0.244695 0.982667 O\n0.286522 0.549624 0.346158 O\n0.287019 0.549382 0.846049 O\n0.786501 0.049584 0.403845 O\n0.786929 0.049558 0.903914 O\n0.311389 0.947528 0.356576 O\n0.311905 0.947392 0.856644 O\n0.811396 0.447491 0.393435 O\n0.811874 0.447676 0.893420 O\n",
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"formula_full": "Ca4 La4 Ta4 Fe4 O24",
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{
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}