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{
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{
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{
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{
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"structure_string": "Sr2 Tl4 Pt2\n1.0\n2.195450 -5.621143 0.000000\n2.195450 5.621143 0.000000\n0.000000 0.000000 8.647853\nSr Tl Pt\n2 4 2\ndirect\n0.565159 0.434841 0.250000 Sr\n0.434841 0.565159 0.750000 Sr\n0.854431 0.145569 0.049427 Tl\n0.145569 0.854431 0.950573 Tl\n0.145569 0.854431 0.549427 Tl\n0.854431 0.145569 0.450573 Tl\n0.278424 0.721576 0.250000 Pt\n0.721576 0.278424 0.750000 Pt\n",
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{
"id": "mp-1094665",
"created_at": "2022-09-04T14:48:26.536078Z",
"structure_string": "Li1 Mg3\n1.0\n1.584155 -2.743838 0.000000\n1.584155 2.743838 0.000000\n0.000000 0.000000 10.061941\nLi Mg\n1 3\ndirect\n0.666667 0.333333 0.500000 Li\n0.666667 0.333333 0.000000 Mg\n0.000000 0.000000 0.745287 Mg\n0.000000 0.000000 0.254713 Mg\n",
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{
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"structure_string": "Ba1 Sr1 Gd1 Nb1 O6\n1.0\n0.000000 -4.280521 -4.280521\n4.280521 0.000000 -4.280521\n4.280521 -4.280521 0.000000\nBa Sr Gd Nb O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Nb\n0.735651 0.264349 0.264349 O\n0.264349 0.735651 0.735651 O\n0.735651 0.264349 0.735651 O\n0.264349 0.735651 0.264349 O\n0.735651 0.735651 0.264349 O\n0.264349 0.264349 0.735651 O\n",
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{
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"structure_string": "Sb2 Kr6 F22\n1.0\n-8.268624 0.000000 0.000000\n-1.024277 -8.815518 0.000000\n4.054330 2.723501 7.875420\nSb Kr F\n2 6 22\ndirect\n0.290449 0.678440 0.220984 Sb\n0.709551 0.321560 0.779016 Sb\n0.683101 0.328932 0.270500 Kr\n0.316899 0.671068 0.729500 Kr\n0.236144 0.166490 0.218531 Kr\n0.763856 0.833510 0.781469 Kr\n0.809510 0.852431 0.293034 Kr\n0.190490 0.147569 0.706966 Kr\n0.996804 0.117699 0.154689 F\n0.003196 0.882301 0.845311 F\n0.938228 0.788078 0.492295 F\n0.061772 0.211922 0.507705 F\n0.684659 0.924528 0.097688 F\n0.315341 0.075472 0.902312 F\n0.262377 0.878722 0.374883 F\n0.737623 0.121278 0.625117 F\n0.460368 0.320536 0.622913 F\n0.539632 0.679464 0.377087 F\n0.638263 0.204983 0.884514 F\n0.361737 0.795017 0.115486 F\n0.956007 0.317400 0.932882 F\n0.043993 0.682600 0.067118 F\n0.674204 0.521446 0.927906 F\n0.325796 0.478554 0.072094 F\n0.488181 0.801368 0.699158 F\n0.511819 0.198632 0.300842 F\n0.774502 0.437921 0.669594 F\n0.225498 0.562079 0.330406 F\n0.145870 0.560036 0.737054 F\n0.854130 0.439964 0.262946 F\n",
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{
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"structure_string": "K4 I4 O8\n1.0\n-3.384390 3.384390 6.807914\n3.384390 -3.384390 6.807914\n3.384390 3.384390 -6.807914\nK I O\n4 4 8\ndirect\n0.875000 0.625000 0.250000 K\n0.375000 0.625000 0.750000 K\n0.375000 0.625000 0.250000 K\n0.375000 0.125000 0.750000 K\n0.375000 0.125000 0.250000 I\n0.875000 0.125000 0.750000 I\n0.875000 0.125000 0.250000 I\n0.875000 0.625000 0.750000 I\n0.160789 0.363412 0.202623 O\n0.160789 0.958166 0.797377 O\n0.113412 0.410789 0.702623 O\n0.589211 0.886588 0.297377 O\n0.708166 0.410789 0.297377 O\n0.589211 0.291834 0.702623 O\n0.636588 0.839211 0.797377 O\n0.041834 0.839211 0.202623 O\n",
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{
"id": "mp-1331428",
"created_at": "2022-09-04T14:48:26.530441Z",
"structure_string": "Li12 Mn2 V6 P12 O48\n1.0\n8.702343 0.000000 0.000000\n-4.226858 7.679668 0.000000\n-0.007223 -4.787403 14.270782\nLi Mn V P O\n12 2 6 12 48\ndirect\n0.297697 0.566321 0.677820 Li\n0.186920 0.842699 0.447923 Li\n0.683627 0.330029 0.950130 Li\n0.166353 0.933966 0.811122 Li\n0.208732 0.149589 0.170425 Li\n0.711957 0.649439 0.669992 Li\n0.266105 0.418653 0.368014 Li\n0.765719 0.916284 0.868725 Li\n0.810780 0.072477 0.182179 Li\n0.679810 0.440358 0.314937 Li\n0.360735 0.798566 0.020847 Li\n0.861092 0.301097 0.519575 Li\n0.032548 0.467254 0.179346 Mn\n0.786203 0.720676 0.426784 Mn\n0.285656 0.215071 0.926465 V\n0.472126 0.041056 0.319595 V\n0.533070 0.962307 0.679600 V\n0.218439 0.284354 0.575406 V\n0.972972 0.537706 0.821006 V\n0.715477 0.782711 0.077050 V\n0.011603 0.782778 0.265953 P\n0.516889 0.279452 0.763829 P\n0.022040 0.767972 0.978454 P\n0.098841 0.836781 0.624669 P\n0.403722 0.666666 0.876104 P\n0.479449 0.725536 0.522290 P\n0.520541 0.266645 0.476097 P\n0.598560 0.336365 0.124428 P\n0.904852 0.177553 0.372613 P\n0.973549 0.219778 0.022010 P\n0.486625 0.725265 0.238018 P\n0.987218 0.223526 0.736856 P\n0.021765 0.397595 0.760044 O\n0.463849 0.217900 0.863172 O\n0.400620 0.364364 0.690131 O\n0.007645 0.791639 0.526759 O\n0.300895 0.555174 0.530191 O\n0.355387 0.474335 0.877133 O\n0.235240 0.699435 0.854850 O\n0.265874 0.801213 0.647316 O\n0.203135 0.933683 0.274051 O\n0.707277 0.432782 0.771047 O\n0.205074 0.934025 0.965676 O\n0.151628 0.028854 0.629787 O\n0.107058 0.140418 0.809251 O\n0.014463 0.246486 0.463955 O\n0.117871 0.183580 0.003461 O\n0.432471 0.863479 0.443979 O\n0.508480 0.733147 0.968432 O\n0.027336 0.294057 0.295251 O\n0.046064 0.271785 0.120055 O\n0.628013 0.691067 0.506452 O\n0.928733 0.361641 0.944955 O\n0.032545 0.278685 0.636081 O\n0.526925 0.783166 0.800578 O\n0.552070 0.781046 0.620284 O\n0.521651 0.899297 0.261113 O\n0.496580 0.114803 0.738091 O\n0.436909 0.195243 0.383153 O\n0.944319 0.698912 0.885123 O\n0.957950 0.723409 0.365961 O\n0.468033 0.215399 0.196160 O\n0.073062 0.635644 0.060790 O\n0.382916 0.315707 0.492106 O\n0.971714 0.719059 0.698172 O\n0.564597 0.129882 0.557641 O\n0.881625 0.811933 0.994449 O\n0.896978 0.868459 0.191615 O\n0.507421 0.290695 0.026788 O\n0.792561 0.050949 0.026915 O\n0.861999 0.987981 0.373108 O\n0.294996 0.578612 0.241717 O\n0.796537 0.076306 0.740479 O\n0.736099 0.208463 0.352709 O\n0.766722 0.302272 0.146988 O\n0.703735 0.428355 0.463426 O\n0.650830 0.527239 0.130974 O\n0.605164 0.641162 0.311190 O\n0.530633 0.777760 0.137290 O\n0.989645 0.615142 0.243889 O\n",
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{
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"structure_string": "Na8 S4 O36\n1.0\n8.081360 0.000000 0.000000\n0.000000 8.081360 0.000000\n0.000000 0.000000 11.659380\nNa S O\n8 4 36\ndirect\n0.792339 0.500000 0.750000 Na\n0.207661 0.500000 0.250000 Na\n0.500000 0.792339 0.500000 Na\n0.500000 0.207661 0.000000 Na\n0.000000 0.840059 0.000000 Na\n0.000000 0.159941 0.500000 Na\n0.159941 0.000000 0.750000 Na\n0.840059 0.000000 0.250000 Na\n0.618442 0.500000 0.250000 S\n0.381558 0.500000 0.750000 S\n0.500000 0.618442 0.000000 S\n0.500000 0.381558 0.500000 S\n0.508095 0.508095 0.625000 O\n0.491905 0.491905 0.125000 O\n0.491905 0.508095 0.375000 O\n0.508095 0.491905 0.875000 O\n0.038573 0.752681 0.231634 O\n0.961427 0.247319 0.731634 O\n0.247319 0.038573 0.981634 O\n0.752681 0.961427 0.481634 O\n0.961427 0.752681 0.768366 O\n0.038573 0.247319 0.268366 O\n0.752681 0.038573 0.018366 O\n0.247319 0.961427 0.518366 O\n0.945835 0.516168 0.538863 O\n0.054165 0.483832 0.038863 O\n0.483832 0.945835 0.288863 O\n0.516168 0.054165 0.788863 O\n0.054165 0.516168 0.461137 O\n0.945835 0.483832 0.961137 O\n0.516168 0.945835 0.711137 O\n0.483832 0.054165 0.211137 O\n0.654256 0.706144 0.002366 O\n0.345744 0.293856 0.502366 O\n0.293856 0.654256 0.752366 O\n0.706144 0.345744 0.252366 O\n0.345744 0.706144 0.997634 O\n0.654256 0.293856 0.497634 O\n0.706144 0.654256 0.247634 O\n0.293856 0.345744 0.747634 O\n0.839816 0.832955 0.448029 O\n0.160184 0.167045 0.948029 O\n0.167045 0.839816 0.198029 O\n0.832955 0.160184 0.698029 O\n0.160184 0.832955 0.551971 O\n0.839816 0.167045 0.051971 O\n0.832955 0.839816 0.801971 O\n0.167045 0.160184 0.301971 O\n",
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"elements": [
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"chemical_system": "Na-O-S",
"density": 1.9368422857064642,
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"volume": 761.4552131870772,
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"formula_full": "Na8 S4 O36",
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"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -236.39196908,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:39:47.915000Z",
"spacegroup": 95
},
{
"id": "mp-1228886",
"created_at": "2022-09-04T14:48:26.527473Z",
"structure_string": "Cs2 V2 Fe2 F12\n1.0\n-3.713090 3.810914 5.368420\n3.713090 -3.810914 5.368420\n3.713090 3.810914 -5.368420\nCs V Fe F\n2 2 2 12\ndirect\n0.373934 0.623934 0.750000 Cs\n0.626066 0.376066 0.250000 Cs\n0.000000 0.000000 0.000000 V\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.316319 0.066319 0.250000 F\n0.925046 0.675046 0.250000 F\n0.331985 0.689586 0.264043 F\n0.925543 0.067943 0.235957 F\n0.331985 0.067943 0.642400 F\n0.925543 0.689586 0.857600 F\n0.683681 0.933681 0.750000 F\n0.074954 0.324954 0.750000 F\n0.668015 0.310414 0.735957 F\n0.074457 0.932057 0.764043 F\n0.668015 0.932057 0.357600 F\n0.074457 0.310414 0.142400 F\n",
"nsites": 18,
"nelements": 4,
"elements": [
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"Fe",
"F"
],
"chemical_system": "Cs-F-Fe-V",
"density": 3.8656399890120023,
"density_atomic": 0.05923813864191776,
"volume": 303.85829826298664,
"volume_molar": 10.165985795743163,
"formula_full": "Cs2 V2 Fe2 F12",
"formula_reduced": "CsVFeF6",
"formula_anonymous": "ABCD6",
"energy": -114.15322503,
"energy_per_atom": -6.341845835,
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"formation_energy": null,
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"total_magnetization": 12.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:14.914000Z",
"spacegroup": 74
}
]
}