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{
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{
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"structure_string": "Ca2 B4 O20\n1.0\n5.966061 0.000000 0.000000\n0.000000 7.501723 0.000000\n0.000000 0.920616 8.304418\nCa B O\n2 4 20\ndirect\n0.863129 0.250000 0.000000 Ca\n0.136871 0.750000 0.000000 Ca\n0.372303 0.359746 0.130922 B\n0.372303 0.140254 0.869078 B\n0.627697 0.640254 0.869078 B\n0.627697 0.859746 0.130922 B\n0.182114 0.425616 0.086125 O\n0.182114 0.074384 0.913875 O\n0.817886 0.574384 0.913875 O\n0.817886 0.925616 0.086125 O\n0.095797 0.261371 0.425881 O\n0.095797 0.238629 0.574119 O\n0.904203 0.738629 0.574119 O\n0.904203 0.761371 0.425881 O\n0.258499 0.554257 0.441828 O\n0.258499 0.945743 0.558172 O\n0.741501 0.445743 0.558172 O\n0.741501 0.054257 0.441828 O\n0.560341 0.291592 0.168602 O\n0.560341 0.208408 0.831398 O\n0.439659 0.708408 0.831398 O\n0.439659 0.791592 0.168602 O\n0.238351 0.969311 0.410945 O\n0.238351 0.530689 0.589055 O\n0.761649 0.030689 0.589055 O\n0.761649 0.469311 0.410945 O\n",
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{
"id": "mp-755741",
"created_at": "2022-09-04T14:44:25.331028Z",
"structure_string": "Li4 Fe2 F8\n1.0\n2.868831 5.083604 0.000000\n-2.868831 5.083604 0.000000\n0.000000 0.316141 5.400081\nLi Fe F\n4 2 8\ndirect\n0.658455 0.938184 0.284699 Li\n0.938184 0.658455 0.784699 Li\n0.061816 0.341545 0.215301 Li\n0.341545 0.061816 0.715301 Li\n0.354103 0.645897 0.250000 Fe\n0.645897 0.354103 0.750000 Fe\n0.285785 0.003317 0.382379 F\n0.003317 0.285785 0.882379 F\n0.731932 0.503685 0.409306 F\n0.503685 0.731932 0.909306 F\n0.496315 0.268068 0.090694 F\n0.268068 0.496315 0.590694 F\n0.996683 0.714215 0.117621 F\n0.714215 0.996683 0.617621 F\n",
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{
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"structure_string": "Tl4 Bi4 P8 S28\n1.0\n12.625944 0.000000 0.000000\n0.000000 9.196401 0.000000\n0.000000 0.076484 9.768979\nTl Bi P S\n4 4 8 28\ndirect\n0.312081 0.879891 0.117247 Tl\n0.812081 0.620109 0.882753 Tl\n0.687919 0.120109 0.882753 Tl\n0.187919 0.379891 0.117247 Tl\n0.363112 0.122500 0.655458 Bi\n0.636888 0.877500 0.344542 Bi\n0.136888 0.622500 0.655458 Bi\n0.863112 0.377500 0.344542 Bi\n0.605859 0.518683 0.224636 P\n0.105859 0.981317 0.775364 P\n0.036277 0.698841 0.320524 P\n0.536277 0.801159 0.679476 P\n0.394141 0.481317 0.775364 P\n0.463723 0.198841 0.320524 P\n0.963723 0.301159 0.679476 P\n0.894141 0.018683 0.224636 P\n0.674188 0.571397 0.406471 S\n0.191444 0.652136 0.348529 S\n0.528567 0.072417 0.170061 S\n0.055450 0.795144 0.870621 S\n0.971433 0.572417 0.170061 S\n0.791456 0.889533 0.121352 S\n0.944550 0.204856 0.129379 S\n0.471433 0.927583 0.829939 S\n0.546879 0.580855 0.751535 S\n0.447875 0.816236 0.505884 S\n0.046879 0.919145 0.248465 S\n0.691444 0.847864 0.651471 S\n0.052125 0.316236 0.505884 S\n0.308556 0.152136 0.348529 S\n0.708544 0.389533 0.121352 S\n0.825812 0.071397 0.406471 S\n0.291456 0.610467 0.878648 S\n0.953121 0.080855 0.751535 S\n0.808556 0.347864 0.651471 S\n0.208544 0.110467 0.878648 S\n0.325812 0.428603 0.593529 S\n0.453121 0.419145 0.248465 S\n0.028567 0.427583 0.829939 S\n0.552125 0.183764 0.494116 S\n0.555450 0.704856 0.129379 S\n0.444550 0.295144 0.870621 S\n0.947875 0.683764 0.494116 S\n0.174188 0.928603 0.593529 S\n",
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"formula_full": "Tl4 Bi4 P8 S28",
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{
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"structure_string": "Rb3 In1\n1.0\n-3.159588 3.159588 5.878530\n3.159588 -3.159588 5.878530\n3.159588 3.159588 -5.878530\nRb In\n3 1\ndirect\n0.750000 0.250000 0.500000 Rb\n0.250000 0.750000 0.500000 Rb\n0.500000 0.500000 0.000000 Rb\n0.000000 0.000000 0.000000 In\n",
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{
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"structure_string": "Ca1 Sm1 Al4\n1.0\n0.000000 3.995139 3.995139\n3.995139 0.000000 3.995139\n3.995139 3.995139 0.000000\nCa Sm Al\n1 1 4\ndirect\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 Sm\n0.625000 0.625000 0.125000 Al\n0.625000 0.125000 0.625000 Al\n0.125000 0.625000 0.625000 Al\n0.625000 0.625000 0.625000 Al\n",
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{
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{
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"structure_string": "V4 Cu2 P4 O28\n1.0\n8.931122 0.000000 0.000000\n0.000000 7.202461 0.000000\n0.000000 0.807057 8.823951\nV Cu P O\n4 2 4 28\ndirect\n0.250000 0.917983 0.505937 V\n0.750000 0.082017 0.494063 V\n0.750000 0.913461 0.007514 V\n0.250000 0.086539 0.992486 V\n0.750000 0.516914 0.831626 Cu\n0.250000 0.483086 0.168374 Cu\n0.498229 0.006738 0.749853 P\n0.998229 0.993262 0.250147 P\n0.501771 0.993262 0.250147 P\n0.001771 0.006738 0.749853 P\n0.596701 0.876872 0.856855 O\n0.096701 0.123128 0.143145 O\n0.403299 0.123128 0.143145 O\n0.903299 0.876872 0.856855 O\n0.399598 0.877522 0.660588 O\n0.899598 0.122478 0.339412 O\n0.600402 0.122478 0.339412 O\n0.100402 0.877522 0.660588 O\n0.399730 0.136024 0.838600 O\n0.899730 0.863976 0.161400 O\n0.600270 0.863976 0.161400 O\n0.100270 0.136024 0.838600 O\n0.596687 0.135446 0.640094 O\n0.096687 0.864554 0.359906 O\n0.403313 0.864554 0.359906 O\n0.903313 0.135446 0.640094 O\n0.250000 0.140988 0.476504 O\n0.750000 0.859012 0.523496 O\n0.750000 0.138528 0.989148 O\n0.250000 0.861472 0.010852 O\n0.250000 0.596182 0.504739 O\n0.750000 0.403818 0.495261 O\n0.750000 0.601069 0.006644 O\n0.250000 0.398931 0.993356 O\n0.907344 0.485008 0.729493 O\n0.407344 0.514992 0.270507 O\n0.092656 0.514992 0.270507 O\n0.592656 0.485008 0.729493 O\n",
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{
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"structure_string": "Li8 Mn2 Co4 O14\n1.0\n3.018134 0.000000 0.000000\n-1.196068 9.695199 0.000000\n-0.468038 -4.452962 8.733214\nLi Mn Co O\n8 2 4 14\ndirect\n0.786360 0.576829 0.146480 Li\n0.065388 0.138602 0.283556 Li\n0.361122 0.720098 0.427406 Li\n0.638878 0.279902 0.572594 Li\n0.934612 0.861398 0.716444 Li\n0.213640 0.423171 0.853520 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.864505 0.715825 0.932709 Mn\n0.135495 0.284175 0.067291 Mn\n0.422895 0.863018 0.227650 Co\n0.707802 0.428566 0.357452 Co\n0.292198 0.571434 0.642548 Co\n0.577105 0.136982 0.772350 Co\n0.305343 0.660975 0.048483 O\n0.572047 0.224573 0.181281 O\n0.863402 0.792548 0.314468 O\n0.191291 0.368815 0.467503 O\n0.472094 0.947594 0.625935 O\n0.778608 0.512911 0.753331 O\n0.018399 0.082086 0.892203 O\n0.221392 0.487089 0.246669 O\n0.527906 0.052406 0.374065 O\n0.808709 0.631185 0.532497 O\n0.136598 0.207452 0.685532 O\n0.427953 0.775427 0.818719 O\n0.694657 0.339025 0.951517 O\n0.981601 0.917914 0.107797 O\n",
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{
"id": "mp-753485",
"created_at": "2022-09-04T14:44:25.352661Z",
"structure_string": "Li4 Mn4 F16\n1.0\n5.194370 0.000000 0.000000\n0.000000 5.756467 0.000000\n0.000000 0.000000 9.650373\nLi Mn F\n4 4 16\ndirect\n0.004749 0.012881 0.989745 Li\n0.504749 0.512881 0.510255 Li\n0.495251 0.012881 0.489745 Li\n0.995251 0.512881 0.010255 Li\n0.535109 0.167899 0.148804 Mn\n0.035109 0.667899 0.351196 Mn\n0.964891 0.167899 0.648804 Mn\n0.464891 0.667899 0.851196 Mn\n0.286635 0.770994 0.011136 F\n0.232848 0.260935 0.059726 F\n0.858492 0.533556 0.205685 F\n0.835371 0.016806 0.197849 F\n0.335371 0.516806 0.302151 F\n0.358492 0.033556 0.294315 F\n0.732848 0.760935 0.440274 F\n0.786635 0.270994 0.488864 F\n0.213365 0.770994 0.511136 F\n0.267152 0.260935 0.559726 F\n0.641508 0.533556 0.705685 F\n0.664629 0.016806 0.697849 F\n0.164629 0.516806 0.802151 F\n0.141508 0.033556 0.794315 F\n0.767152 0.760935 0.940274 F\n0.713365 0.270994 0.988864 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 3.1736149679518664,
"density_atomic": 0.08317220992161235,
"volume": 288.55792124099355,
"volume_molar": 7.24056841302607,
"formula_full": "Li4 Mn4 F16",
"formula_reduced": "LiMnF4",
"formula_anonymous": "ABC4",
"energy": -142.95901987,
"energy_per_atom": -5.956625827916667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -128.89501987,
"band_gap": 2.6079,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0025318,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:44.685000Z",
"spacegroup": 33
},
{
"id": "mp-1189227",
"created_at": "2022-09-04T14:44:16.528871Z",
"structure_string": "Na2 Al2 P4 S12\n1.0\n0.000000 5.591220 10.487172\n4.132463 0.000000 10.487172\n4.132463 5.591220 0.000000\nNa Al P S\n2 2 4 12\ndirect\n0.843066 0.843066 0.656934 Na\n0.593066 0.593066 0.406934 Na\n0.177484 0.177484 0.322516 Al\n0.927484 0.927484 0.072516 Al\n0.966915 0.067677 0.652321 P\n0.067677 0.966915 0.313088 P\n0.936912 0.597679 0.182323 P\n0.597679 0.936912 0.283085 P\n0.082440 0.621098 0.941440 S\n0.621098 0.082440 0.355021 S\n0.894979 0.308560 0.628902 S\n0.308560 0.894979 0.167560 S\n0.206780 0.810708 0.756505 S\n0.810708 0.206780 0.226008 S\n0.023992 0.493495 0.439292 S\n0.493495 0.023992 0.043220 S\n0.165784 0.716010 0.273100 S\n0.716010 0.165784 0.845106 S\n0.404894 0.976900 0.533990 S\n0.976900 0.404894 0.084216 S\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Na",
"Al",
"P",
"S"
],
"chemical_system": "Al-Na-P-S",
"density": 2.085401630399595,
"density_atomic": 0.04126920039143701,
"volume": 484.6229103132762,
"volume_molar": 14.592336907137025,
"formula_full": "Na2 Al2 P4 S12",
"formula_reduced": "NaAl(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -100.42779471,
"energy_per_atom": -5.0213897355,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -94.39179471,
"band_gap": 2.6538,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:35.041000Z",
"spacegroup": 43
}
]
}