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{
"id": "mp-1102047",
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"structure_string": "Lu4 Co4 Sn4\n1.0\n4.450358 0.000000 0.000000\n0.000000 6.922371 0.000000\n0.000000 0.000000 7.560717\nLu Co Sn\n4 4 4\ndirect\n0.250000 0.986848 0.297805 Lu\n0.250000 0.486848 0.202195 Lu\n0.750000 0.013152 0.702195 Lu\n0.750000 0.513152 0.797805 Lu\n0.250000 0.196248 0.916470 Co\n0.250000 0.696248 0.583530 Co\n0.750000 0.803752 0.083530 Co\n0.750000 0.303752 0.416470 Co\n0.250000 0.306325 0.587826 Sn\n0.250000 0.806325 0.912174 Sn\n0.750000 0.693675 0.412174 Sn\n0.750000 0.193675 0.087826 Sn\n",
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{
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},
{
"id": "mp-1079029",
"created_at": "2022-09-04T14:41:49.405074Z",
"structure_string": "Al4 S6\n1.0\n5.759557 -3.041401 0.000000\n5.759557 3.041401 0.000000\n4.153510 0.000000 5.017069\nAl S\n4 6\ndirect\n0.849316 0.849316 0.849316 Al\n0.349316 0.349316 0.349316 Al\n0.150684 0.150684 0.150684 Al\n0.650684 0.650684 0.650684 Al\n0.444759 0.055241 0.750000 S\n0.750000 0.444759 0.055241 S\n0.055241 0.750000 0.444759 S\n0.250000 0.555241 0.944759 S\n0.944759 0.250000 0.555241 S\n0.555241 0.944759 0.250000 S\n",
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"spacegroup": 167
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{
"id": "mp-765567",
"created_at": "2022-09-04T14:41:49.408330Z",
"structure_string": "Li8 P10 H2 O30\n1.0\n6.723454 0.000000 0.000000\n0.589106 7.324242 0.000000\n1.347810 3.335936 10.969477\nLi P H O\n8 10 2 30\ndirect\n0.313445 0.311214 0.736318 Li\n0.424854 0.396538 0.176121 Li\n0.279064 0.287565 0.988083 Li\n0.385248 0.361244 0.444879 Li\n0.614752 0.638756 0.555121 Li\n0.720936 0.712435 0.011917 Li\n0.575146 0.603462 0.823879 Li\n0.686555 0.688786 0.263682 Li\n0.072490 0.656220 0.830162 P\n0.200640 0.759587 0.227184 P\n0.143951 0.721421 0.562963 P\n0.390445 0.975056 0.359291 P\n0.290914 0.875838 0.951848 P\n0.709086 0.124162 0.048152 P\n0.609555 0.024944 0.640709 P\n0.856049 0.278579 0.437037 P\n0.799360 0.240413 0.772816 P\n0.927510 0.343780 0.169838 P\n0.042067 0.296949 0.576935 H\n0.957933 0.703051 0.423065 H\n0.005396 0.283675 0.706592 O\n0.056444 0.309811 0.482635 O\n0.137783 0.394461 0.120128 O\n0.168249 0.836489 0.085790 O\n0.074571 0.772234 0.685368 O\n0.119570 0.830593 0.878561 O\n0.218378 0.920864 0.475722 O\n0.271135 0.951515 0.250513 O\n0.239995 0.504777 0.843909 O\n0.304507 0.565402 0.571551 O\n0.366175 0.606669 0.254376 O\n0.421004 0.183239 0.333147 O\n0.320364 0.085788 0.903810 O\n0.537427 0.268323 0.046883 O\n0.436242 0.168037 0.616220 O\n0.563758 0.831963 0.383780 O\n0.462573 0.731677 0.953117 O\n0.679636 0.914212 0.096190 O\n0.578996 0.816761 0.666853 O\n0.633825 0.393331 0.745624 O\n0.695493 0.434598 0.428449 O\n0.760005 0.495223 0.156091 O\n0.728865 0.048485 0.749487 O\n0.781622 0.079136 0.524278 O\n0.880430 0.169407 0.121439 O\n0.925429 0.227766 0.314632 O\n0.831751 0.163511 0.914210 O\n0.862217 0.605539 0.879872 O\n0.943556 0.690189 0.517365 O\n0.994604 0.716325 0.293408 O\n",
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"density_atomic": 0.09256119634103317,
"volume": 540.18316504661,
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"formula_full": "Li8 P10 H2 O30",
"formula_reduced": "Li4P5HO15",
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"energy": -354.07101911,
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"spacegroup": 2
},
{
"id": "mp-555980",
"created_at": "2022-09-04T14:41:48.787662Z",
"structure_string": "Ba4 Zn6 P20 O60\n1.0\n5.434765 0.000000 0.000000\n0.000000 10.896074 0.000000\n0.000000 7.221790 21.711395\nBa Zn P O\n4 6 20 60\ndirect\n0.504697 0.389755 0.424408 Ba\n0.495303 0.610245 0.575592 Ba\n0.495303 0.389755 0.924408 Ba\n0.504697 0.610245 0.075592 Ba\n0.550741 0.500000 0.750000 Zn\n0.500000 0.000000 0.500000 Zn\n0.449259 0.500000 0.250000 Zn\n0.471565 0.000000 0.750000 Zn\n0.500000 0.000000 0.000000 Zn\n0.528435 0.000000 0.250000 Zn\n0.956137 0.682174 0.195678 P\n0.906390 0.628986 0.925656 P\n0.776955 0.724882 0.795680 P\n0.015413 0.160900 0.522169 P\n0.043863 0.317826 0.804322 P\n0.984587 0.160900 0.022169 P\n0.093610 0.628986 0.425656 P\n0.223045 0.275118 0.204320 P\n0.015413 0.839100 0.977831 P\n0.956137 0.317826 0.304322 P\n0.776955 0.275118 0.704320 P\n0.984587 0.839100 0.477831 P\n0.215726 0.957180 0.629543 P\n0.215726 0.042820 0.870457 P\n0.043863 0.682174 0.695678 P\n0.784274 0.042820 0.370457 P\n0.906390 0.371014 0.574344 P\n0.093610 0.371014 0.074344 P\n0.223045 0.724882 0.295680 P\n0.784274 0.957180 0.129543 P\n0.344736 0.396162 0.045509 O\n0.950032 0.484567 0.079248 O\n0.562400 0.055295 0.407202 O\n0.992130 0.046663 0.086069 O\n0.765566 0.149087 0.983710 O\n0.752905 0.005634 0.183406 O\n0.606018 0.390379 0.690450 O\n0.970292 0.696659 0.263670 O\n0.237679 0.168177 0.994825 O\n0.247095 0.005634 0.683406 O\n0.683311 0.853603 0.756707 O\n0.029708 0.303341 0.736330 O\n0.316689 0.146397 0.243293 O\n0.055582 0.826512 0.649058 O\n0.007870 0.953337 0.913931 O\n0.752905 0.994366 0.316594 O\n0.683311 0.146397 0.743293 O\n0.925349 0.289361 0.040981 O\n0.765566 0.850913 0.516290 O\n0.049968 0.515433 0.920752 O\n0.944418 0.173488 0.350942 O\n0.344736 0.603838 0.454491 O\n0.717654 0.384856 0.309271 O\n0.007870 0.046663 0.586069 O\n0.884374 0.261036 0.641893 O\n0.655264 0.396162 0.545509 O\n0.393982 0.390379 0.190450 O\n0.437600 0.055295 0.907202 O\n0.437600 0.944705 0.592798 O\n0.282346 0.615144 0.690729 O\n0.606018 0.609621 0.809550 O\n0.884374 0.738964 0.858107 O\n0.925349 0.710639 0.459019 O\n0.762321 0.168177 0.494825 O\n0.655264 0.603838 0.954491 O\n0.049968 0.484567 0.579248 O\n0.074651 0.289361 0.540981 O\n0.237679 0.831823 0.505175 O\n0.234434 0.149087 0.483710 O\n0.194508 0.626176 0.182297 O\n0.717654 0.615144 0.190729 O\n0.234434 0.850913 0.016290 O\n0.194508 0.373824 0.317703 O\n0.762321 0.831823 0.005175 O\n0.282346 0.384856 0.809271 O\n0.029708 0.696659 0.763670 O\n0.950032 0.515433 0.420752 O\n0.316689 0.853603 0.256707 O\n0.115626 0.738964 0.358107 O\n0.805492 0.373824 0.817703 O\n0.944418 0.826512 0.149058 O\n0.992130 0.953337 0.413931 O\n0.115626 0.261036 0.141893 O\n0.970292 0.303341 0.236330 O\n0.562400 0.944705 0.092798 O\n0.805492 0.626176 0.682297 O\n0.074651 0.710639 0.959019 O\n0.055582 0.173488 0.850942 O\n0.247095 0.994366 0.816594 O\n0.393982 0.609621 0.309550 O\n",
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{
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"structure_string": "Li3 Cu4 O4\n1.0\n-1.865031 4.195742 4.376274\n1.865031 -4.195742 4.376274\n1.865031 4.195742 -4.376274\nLi Cu O\n3 4 4\ndirect\n0.597994 0.858464 0.739529 Li\n0.873209 0.500000 0.373209 Li\n0.881065 0.141536 0.739529 Li\n0.249912 0.158313 0.091599 Cu\n0.570492 0.151961 0.418532 Cu\n0.933287 0.841687 0.091599 Cu\n0.266571 0.848039 0.418532 Cu\n0.553592 0.294294 0.259298 O\n0.942515 0.000000 0.942515 O\n0.564535 0.000000 0.564535 O\n0.965004 0.705706 0.259298 O\n",
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{
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{
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{
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"structure_string": "Sm1 Mg2 Cr3 S8\n1.0\n6.436112 0.056541 3.808485\n2.199718 6.067787 3.806744\n0.071518 0.048403 7.493157\nSm Mg Cr S\n1 2 3 8\ndirect\n0.499999 0.499984 0.500028 Sm\n0.875003 0.875447 0.875452 Mg\n0.124977 0.124544 0.124560 Mg\n0.499981 0.500016 0.000026 Cr\n0.999973 0.499992 0.500064 Cr\n0.499987 0.999984 0.499827 Cr\n0.736452 0.736755 0.736789 S\n0.241389 0.241506 0.722019 S\n0.241431 0.722040 0.241473 S\n0.721238 0.241539 0.241551 S\n0.758616 0.278007 0.758489 S\n0.278778 0.758452 0.758472 S\n0.263596 0.263204 0.263259 S\n0.758585 0.758528 0.277991 S\n",
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{
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"structure_string": "Mo6 N2 O18\n1.0\n11.273754 -0.000498 0.000042\n-5.637298 9.763190 0.000107\n0.000018 0.000064 3.759708\nMo N O\n6 2 18\ndirect\n0.892652 0.357517 0.250010 Mo\n0.464893 0.107369 0.249994 Mo\n0.642492 0.535145 0.249987 Mo\n0.107198 0.642844 0.749987 Mo\n0.535621 0.892785 0.750004 Mo\n0.357146 0.464340 0.750010 Mo\n0.000003 0.000005 0.397446 N\n0.000003 0.000005 0.102598 N\n0.722529 0.224433 0.250012 O\n0.501906 0.277475 0.249987 O\n0.775550 0.498087 0.249993 O\n0.277427 0.775564 0.749986 O\n0.498135 0.722571 0.750008 O\n0.224454 0.501871 0.750003 O\n0.981984 0.272805 0.250016 O\n0.290836 0.018001 0.249997 O\n0.727241 0.709201 0.249947 O\n0.018273 0.728000 0.749983 O\n0.709715 0.981743 0.749999 O\n0.271947 0.290245 0.750046 O\n0.076526 0.574612 0.249994 O\n0.498058 0.923445 0.250002 O\n0.425383 0.501896 0.250006 O\n0.923316 0.425649 0.750004 O\n0.502361 0.076712 0.749995 O\n0.574352 0.497681 0.749988 O\n",
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"elements": [
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],
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"volume_molar": 9.584752188188864,
"formula_full": "Mo6 N2 O18",
"formula_reduced": "Mo3NO9",
"formula_anonymous": "AB3C9",
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"updated_at": "2021-11-28T01:35:28.839000Z",
"spacegroup": 174
},
{
"id": "mp-1104500",
"created_at": "2022-09-04T14:41:48.808202Z",
"structure_string": "Sm10 Ir4\n1.0\n3.304641 8.199805 0.000000\n-3.304641 8.199805 0.000000\n0.000000 0.879851 7.223745\nSm Ir\n10 4\ndirect\n0.022393 0.793025 0.419590 Sm\n0.206975 0.977607 0.080410 Sm\n0.977607 0.206975 0.580410 Sm\n0.793025 0.022393 0.919590 Sm\n0.347984 0.214767 0.316339 Sm\n0.785233 0.652016 0.183661 Sm\n0.652016 0.785233 0.683661 Sm\n0.214767 0.347984 0.816339 Sm\n0.567728 0.432272 0.250000 Sm\n0.432272 0.567728 0.750000 Sm\n0.176922 0.600677 0.073125 Ir\n0.399323 0.823078 0.426875 Ir\n0.823078 0.399323 0.926875 Ir\n0.600677 0.176922 0.573125 Ir\n",
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"elements": [
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],
"chemical_system": "Ir-Sm",
"density": 9.638881919664769,
"density_atomic": 0.035760849082592104,
"volume": 391.4895859342168,
"volume_molar": 16.840038518356923,
"formula_full": "Sm10 Ir4",
"formula_reduced": "Sm5Ir2",
"formula_anonymous": "A2B5",
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"updated_at": "2021-11-28T01:35:26.397000Z",
"spacegroup": 15
},
{
"id": "mp-1208911",
"created_at": "2022-09-04T14:41:48.812026Z",
"structure_string": "Sm8 As6\n1.0\n-4.452281 4.452281 4.452281\n4.452281 -4.452281 4.452281\n4.452281 4.452281 -4.452281\nSm As\n8 6\ndirect\n0.364904 0.364904 0.364904 Sm\n0.135096 0.500000 0.000000 Sm\n0.000000 0.135096 0.500000 Sm\n0.864904 0.864904 0.864904 Sm\n0.500000 0.000000 0.135096 Sm\n0.635096 0.500000 0.000000 Sm\n0.500000 0.000000 0.635096 Sm\n0.000000 0.635096 0.500000 Sm\n0.125000 0.875000 0.250000 As\n0.375000 0.625000 0.750000 As\n0.875000 0.250000 0.125000 As\n0.625000 0.750000 0.375000 As\n0.250000 0.125000 0.875000 As\n0.750000 0.375000 0.625000 As\n",
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"elements": [
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],
"chemical_system": "As-Sm",
"density": 7.772471104775349,
"density_atomic": 0.03965704452880899,
"volume": 353.02681191558924,
"volume_molar": 15.18555109578374,
"formula_full": "Sm8 As6",
"formula_reduced": "Sm4As3",
"formula_anonymous": "A3B4",
"energy": -83.49369506,
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"updated_at": "2021-11-28T01:35:28.407000Z",
"spacegroup": 220
}
]
}