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{
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{
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"structure_string": "Li2 Fe2 P4 O14\n1.0\n2.724743 7.581264 0.000000\n-2.724743 7.581264 0.000000\n0.000000 4.035232 7.264893\nLi Fe P O\n2 2 4 14\ndirect\n0.053167 0.406291 0.179477 Li\n0.406291 0.053167 0.679477 Li\n0.987829 0.009872 0.500512 Fe\n0.009872 0.987829 0.000512 Fe\n0.749768 0.465893 0.649275 P\n0.465893 0.749768 0.149275 P\n0.533159 0.249800 0.855735 P\n0.249800 0.533159 0.355735 P\n0.702303 0.086755 0.700795 O\n0.490358 0.508860 0.755167 O\n0.730114 0.645983 0.098588 O\n0.700858 0.097454 0.002491 O\n0.270013 0.344411 0.932779 O\n0.645983 0.730114 0.598588 O\n0.097454 0.700858 0.502491 O\n0.329161 0.881588 0.985116 O\n0.086755 0.702303 0.200795 O\n0.508860 0.490358 0.255167 O\n0.254457 0.950828 0.284685 O\n0.881588 0.329161 0.485116 O\n0.950828 0.254457 0.784685 O\n0.344411 0.270013 0.432779 O\n",
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"formula_full": "Li2 Fe2 P4 O14",
"formula_reduced": "LiFeP2O7",
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{
"id": "mp-1104301",
"created_at": "2022-09-04T14:39:27.671729Z",
"structure_string": "K3 Pb2 Cl8\n1.0\n8.690223 0.000000 0.000000\n4.226565 7.944577 0.000000\n4.322708 2.572522 7.486148\nK Pb Cl\n3 2 8\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.500000 0.500000 K\n0.500000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 Pb\n0.000000 0.000000 0.500000 Pb\n0.270372 0.232360 0.708704 Cl\n0.729628 0.767640 0.291296 Cl\n0.206767 0.783408 0.294989 Cl\n0.793233 0.216592 0.705011 Cl\n0.763919 0.208190 0.292156 Cl\n0.236081 0.791810 0.707844 Cl\n0.235767 0.200891 0.296816 Cl\n0.764233 0.799109 0.703184 Cl\n",
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{
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"structure_string": "Ca4 Si4 H8 O16\n1.0\n0.000000 0.000000 6.054106\n5.638261 0.000000 3.027053\n0.000000 9.966967 3.027053\nCa Si H O\n4 4 8 16\ndirect\n0.668276 0.824618 0.345564 Ca\n0.838458 0.175382 0.654436 Ca\n0.763840 0.324618 0.154436 Ca\n0.242894 0.675382 0.845564 Ca\n0.277480 0.820932 0.132085 Si\n0.230497 0.179068 0.867915 Si\n0.159565 0.320932 0.367915 Si\n0.848412 0.679068 0.632085 Si\n0.656207 0.094888 0.942146 H\n0.693240 0.905112 0.057854 H\n0.348352 0.594888 0.557854 H\n0.501095 0.405112 0.442146 H\n0.195393 0.507582 0.134456 H\n0.837431 0.492418 0.865544 H\n0.079849 0.007582 0.365544 H\n0.452975 0.992418 0.634456 H\n0.259302 0.000000 0.000000 O\n0.009302 0.500000 0.500000 O\n0.537635 0.755697 0.175933 O\n0.469265 0.244303 0.824067 O\n0.463568 0.255697 0.324067 O\n0.043332 0.744303 0.675933 O\n0.008229 0.935178 0.248760 O\n0.192166 0.064822 0.751240 O\n0.006989 0.435178 0.251240 O\n0.693407 0.564822 0.748760 O\n0.314972 0.571963 0.071045 O\n0.957980 0.428037 0.928955 O\n0.136017 0.071963 0.428955 O\n0.636934 0.928037 0.571045 O\n0.776869 0.000000 0.000000 O\n0.526869 0.500000 0.500000 O\n",
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"formula_full": "Ca4 Si4 H8 O16",
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},
{
"id": "mp-1025126",
"created_at": "2022-09-04T14:39:16.717799Z",
"structure_string": "Mg2 Si4\n1.0\n-2.012313 3.230962 3.923021\n2.012313 -3.230962 3.923021\n2.012313 3.230962 -3.923021\nMg Si\n2 4\ndirect\n0.828982 0.578982 0.250000 Mg\n0.171018 0.421018 0.750000 Mg\n0.210900 0.149810 0.061090 Si\n0.789100 0.850190 0.938910 Si\n0.588721 0.149810 0.438910 Si\n0.411279 0.850190 0.561090 Si\n",
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{
"id": "mp-1200626",
"created_at": "2022-09-04T14:42:59.733409Z",
"structure_string": "Ca6 H6 S6 O27\n1.0\n-3.523948 -6.103657 0.000000\n-3.523948 6.103657 0.000000\n0.000000 0.000000 -12.832718\nCa H S O\n6 6 6 27\ndirect\n0.812422 0.148507 0.329681 Ca\n0.851493 0.663915 0.663015 Ca\n0.336085 0.187578 0.996348 Ca\n0.341131 0.220010 0.492653 Ca\n0.779990 0.121121 0.825987 Ca\n0.878879 0.658869 0.159320 Ca\n0.189624 0.554158 0.064556 H\n0.445842 0.635466 0.397890 H\n0.364534 0.810376 0.731223 H\n0.356485 0.761855 0.123694 H\n0.238145 0.594629 0.457028 H\n0.405371 0.643515 0.790361 H\n0.785267 0.111008 0.078202 S\n0.888992 0.674259 0.411536 S\n0.325741 0.214733 0.744869 S\n0.335841 0.205074 0.242204 S\n0.794926 0.130767 0.575538 S\n0.869233 0.664159 0.908872 S\n0.597914 0.054997 0.006186 O\n0.945003 0.542917 0.339520 O\n0.457083 0.402086 0.672853 O\n0.809263 0.280868 0.154529 O\n0.719132 0.528395 0.487863 O\n0.471605 0.190737 0.821196 O\n0.742723 0.915997 0.140894 O\n0.084003 0.826726 0.474228 O\n0.173274 0.257277 0.807561 O\n0.985501 0.195114 0.011521 O\n0.804886 0.790387 0.344855 O\n0.209613 0.014499 0.678188 O\n0.190053 0.252254 0.307350 O\n0.747746 0.937799 0.640684 O\n0.062201 0.809947 0.974017 O\n0.481437 0.395318 0.175510 O\n0.604682 0.086119 0.508844 O\n0.913881 0.518563 0.842177 O\n0.464111 0.148082 0.316049 O\n0.851918 0.316030 0.649383 O\n0.683970 0.535889 0.982716 O\n0.204731 0.019082 0.169539 O\n0.980918 0.185649 0.502873 O\n0.814351 0.795269 0.836206 O\n0.212472 0.631125 0.130427 O\n0.368875 0.581347 0.463761 O\n0.418653 0.787528 0.797094 O\n",
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"formula_full": "Ca6 H6 S6 O27",
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{
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"structure_string": "Mg14 Si1 Bi1\n1.0\n6.342406 -0.130594 0.000000\n-3.284301 5.688576 0.000000\n0.000000 0.000000 10.264985\nMg Si Bi\n14 1 1\ndirect\n0.169950 0.334975 0.625000 Mg\n0.171250 0.835624 0.625000 Mg\n0.670082 0.335726 0.125000 Mg\n0.667700 0.332812 0.625000 Mg\n0.670082 0.834354 0.125000 Mg\n0.667700 0.834888 0.625000 Mg\n0.330988 0.173281 0.373719 Mg\n0.330988 0.173281 0.876281 Mg\n0.330988 0.657708 0.373719 Mg\n0.330988 0.657708 0.876281 Mg\n0.837954 0.168977 0.370060 Mg\n0.837954 0.168977 0.879940 Mg\n0.828981 0.664491 0.379874 Mg\n0.828981 0.664491 0.870126 Mg\n0.161729 0.330864 0.125000 Si\n0.163685 0.831842 0.125000 Bi\n",
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"formula_full": "Mg14 Si1 Bi1",
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{
"id": "mp-1094530",
"created_at": "2022-09-04T14:45:04.687539Z",
"structure_string": "Sr5 Mg1\n1.0\n2.118566 -10.404508 0.000000\n2.118566 10.404508 0.000000\n0.000000 0.000000 6.648194\nSr Mg\n5 1\ndirect\n0.999139 0.000861 0.000000 Sr\n0.325705 0.674295 0.000000 Sr\n0.669680 0.330320 0.000000 Sr\n0.431897 0.568103 0.500000 Sr\n0.127323 0.872676 0.500000 Sr\n0.779589 0.220411 0.500000 Mg\n",
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{
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"structure_string": "Li2 V4 C8 O24\n1.0\n5.877729 0.000000 0.000000\n0.000000 8.208882 0.000000\n0.000000 8.137738 9.165452\nLi V C O\n2 4 8 24\ndirect\n0.567304 0.528080 0.326762 Li\n0.432696 0.528080 0.826762 Li\n0.001243 0.540363 0.000943 V\n0.957631 0.955568 0.001983 V\n0.042369 0.955568 0.501983 V\n0.998757 0.540363 0.500943 V\n0.567572 0.540819 0.005599 C\n0.472844 0.055835 0.993194 C\n0.001890 0.026519 0.220475 C\n0.004562 0.462051 0.281957 C\n0.527156 0.055835 0.493194 C\n0.432428 0.540819 0.505599 C\n0.998110 0.026519 0.720475 C\n0.995438 0.462051 0.781957 C\n0.354473 0.571609 0.997113 O\n0.508718 0.222268 0.972900 O\n0.631114 0.923752 0.013575 O\n0.264183 0.990499 0.997239 O\n0.689220 0.438880 0.122110 O\n0.019000 0.620270 0.137690 O\n0.068478 0.217071 0.148200 O\n0.922379 0.942587 0.169053 O\n0.090225 0.276991 0.338635 O\n0.901842 0.503941 0.351847 O\n0.014768 0.888843 0.366873 O\n0.313052 0.617337 0.388482 O\n0.368886 0.923752 0.513575 O\n0.735817 0.990499 0.497239 O\n0.491282 0.222268 0.472900 O\n0.645527 0.571609 0.497113 O\n0.310780 0.438880 0.622110 O\n0.981000 0.620270 0.637690 O\n0.931522 0.217071 0.648200 O\n0.077621 0.942587 0.669053 O\n0.909775 0.276991 0.838635 O\n0.098158 0.503941 0.851847 O\n0.985232 0.888843 0.866873 O\n0.686948 0.617337 0.888482 O\n",
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"formula_full": "Li2 V4 C8 O24",
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},
{
"id": "mp-569902",
"created_at": "2022-09-04T14:43:01.458544Z",
"structure_string": "Ga4 Se12 N8 Cl20\n1.0\n11.175856 0.000000 0.000000\n0.000000 9.808941 0.000000\n0.000000 9.612176 11.837983\nGa Se N Cl\n4 12 8 20\ndirect\n0.365569 0.284626 0.687720 Ga\n0.134431 0.284626 0.187720 Ga\n0.865569 0.715374 0.812280 Ga\n0.634431 0.715374 0.312280 Ga\n0.250371 0.644307 0.813567 Se\n0.773855 0.162055 0.395613 Se\n0.750371 0.355693 0.686433 Se\n0.749629 0.355693 0.186433 Se\n0.273855 0.837945 0.104387 Se\n0.226145 0.837945 0.604387 Se\n0.481682 0.832160 0.682777 Se\n0.018318 0.832160 0.182777 Se\n0.518318 0.167840 0.317223 Se\n0.726145 0.162055 0.895613 Se\n0.981682 0.167840 0.817223 Se\n0.249629 0.644307 0.313567 Se\n0.097285 0.694111 0.308278 N\n0.378696 0.886714 0.574470 N\n0.878696 0.113286 0.925530 N\n0.597285 0.305889 0.191722 N\n0.621304 0.113286 0.425530 N\n0.121304 0.886714 0.074470 N\n0.402715 0.694111 0.808278 N\n0.902715 0.305889 0.691722 N\n0.986383 0.615004 0.747680 Cl\n0.292728 0.026987 0.829698 Cl\n0.715816 0.528235 0.900709 Cl\n0.532435 0.740167 0.424449 Cl\n0.215816 0.471765 0.599291 Cl\n0.967565 0.740167 0.924449 Cl\n0.137616 0.074230 0.574113 Cl\n0.486383 0.384996 0.752320 Cl\n0.013617 0.384996 0.252320 Cl\n0.792728 0.973013 0.670302 Cl\n0.513617 0.615004 0.247680 Cl\n0.707272 0.973013 0.170302 Cl\n0.467565 0.259833 0.575551 Cl\n0.207272 0.026987 0.329698 Cl\n0.362384 0.074230 0.074113 Cl\n0.637616 0.925770 0.925887 Cl\n0.784184 0.528235 0.400709 Cl\n0.284184 0.471765 0.099291 Cl\n0.862384 0.925770 0.425887 Cl\n0.032435 0.259833 0.075551 Cl\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Ga",
"Se",
"N",
"Cl"
],
"chemical_system": "Cl-Ga-N-Se",
"density": 2.6199789758521237,
"density_atomic": 0.03390564768499518,
"volume": 1297.7189053808295,
"volume_molar": 17.76146798890108,
"formula_full": "Ga4 Se12 N8 Cl20",
"formula_reduced": "GaSe3N2Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -184.17343762,
"energy_per_atom": -4.185759945909091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -169.00543762,
"band_gap": 1.7959,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0004382,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.343000Z",
"spacegroup": 14
},
{
"id": "mp-1186087",
"created_at": "2022-09-04T14:44:28.892324Z",
"structure_string": "Na3 Tc1\n1.0\n-2.360318 2.360318 4.748666\n2.360318 -2.360318 4.748666\n2.360318 2.360318 -4.748666\nNa Tc\n3 1\ndirect\n0.750000 0.250000 0.500000 Na\n0.250000 0.750000 0.500000 Na\n0.500000 0.500000 0.000000 Na\n0.000000 0.000000 0.000000 Tc\n",
"nsites": 4,
"nelements": 2,
"elements": [
"Na",
"Tc"
],
"chemical_system": "Na-Tc",
"density": 2.620071191262533,
"density_atomic": 0.03779961173601173,
"volume": 105.82119276609384,
"volume_molar": 15.931752955712772,
"formula_full": "Na3 Tc1",
"formula_reduced": "Na3Tc",
"formula_anonymous": "AB3",
"energy": -10.36117325,
"energy_per_atom": -2.5902933125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -10.36117325,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 3.3365766,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:43.464000Z",
"spacegroup": 139
},
{
"id": "mp-1094372",
"created_at": "2022-09-04T14:42:25.152877Z",
"structure_string": "Sr5 Mg1\n1.0\n2.203396 7.501120 0.000000\n-2.203396 7.501120 0.000000\n0.000000 2.527481 8.865553\nSr Mg\n5 1\ndirect\n0.004020 0.004020 0.063301 Sr\n0.292159 0.292159 0.353714 Sr\n0.966626 0.966626 0.540201 Sr\n0.646447 0.646447 0.698496 Sr\n0.294920 0.294920 0.926907 Sr\n0.629162 0.629162 0.250714 Mg\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Sr",
"Mg"
],
"chemical_system": "Mg-Sr",
"density": 2.6200955103921513,
"density_atomic": 0.02047371975693816,
"volume": 293.0586171556203,
"volume_molar": 29.414004057368274,
"formula_full": "Sr5 Mg1",
"formula_reduced": "Sr5Mg",
"formula_anonymous": "AB5",
"energy": -9.87240906,
"energy_per_atom": -1.6454015100000001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -9.87240906,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0132496,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.205000Z",
"spacegroup": 8
}
]
}