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{
"id": "mp-21263",
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"structure_string": "Pu1 Sb1\n1.0\n3.769782 0.000000 0.000000\n0.000000 3.769782 0.000000\n0.000000 0.000000 3.769782\nPu Sb\n1 1\ndirect\n0.000000 0.000000 0.000000 Pu\n0.500000 0.500000 0.500000 Sb\n",
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{
"id": "mp-22432",
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"structure_string": "Ti16 Cu8 O4\n1.0\n0.000000 5.723521 5.723521\n5.723521 0.000000 5.723521\n5.723521 5.723521 0.000000\nTi Cu O\n16 8 4\ndirect\n0.819292 0.180708 0.819292 Ti\n0.180708 0.819292 0.180708 Ti\n0.430708 0.069292 0.430708 Ti\n0.430708 0.069292 0.069292 Ti\n0.069292 0.430708 0.430708 Ti\n0.069292 0.430708 0.069292 Ti\n0.180708 0.180708 0.819292 Ti\n0.430708 0.430708 0.069292 Ti\n0.125000 0.625000 0.625000 Ti\n0.625000 0.625000 0.125000 Ti\n0.625000 0.625000 0.625000 Ti\n0.625000 0.125000 0.625000 Ti\n0.180708 0.819292 0.819292 Ti\n0.819292 0.180708 0.180708 Ti\n0.069292 0.069292 0.430708 Ti\n0.819292 0.819292 0.180708 Ti\n0.416565 0.750305 0.416565 Cu\n0.833435 0.833435 0.499695 Cu\n0.833435 0.833435 0.833435 Cu\n0.499695 0.833435 0.833435 Cu\n0.416565 0.416565 0.416565 Cu\n0.416565 0.416565 0.750305 Cu\n0.833435 0.499695 0.833435 Cu\n0.750305 0.416565 0.416565 Cu\n0.125000 0.125000 0.625000 O\n0.625000 0.125000 0.125000 O\n0.125000 0.125000 0.125000 O\n0.125000 0.625000 0.125000 O\n",
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"spacegroup": 227
},
{
"id": "mp-579544",
"created_at": "2022-09-04T14:40:52.576958Z",
"structure_string": "Ca6 Cu2 Sn7\n1.0\n2.288885 7.180346 0.000000\n-2.288885 7.180346 0.000000\n0.000000 0.854887 12.395558\nCa Cu Sn\n6 2 7\ndirect\n0.462005 0.462005 0.700682 Ca\n0.804890 0.804890 0.293468 Ca\n0.195110 0.195110 0.706532 Ca\n0.362958 0.362958 0.002975 Ca\n0.537995 0.537995 0.299318 Ca\n0.637042 0.637042 0.997025 Ca\n0.169705 0.169705 0.388815 Cu\n0.830295 0.830295 0.611185 Cu\n0.340394 0.340394 0.481427 Sn\n0.182571 0.182571 0.175506 Sn\n0.988980 0.988980 0.118551 Sn\n0.817429 0.817429 0.824494 Sn\n0.000000 0.000000 0.500000 Sn\n0.011020 0.011020 0.881449 Sn\n0.659606 0.659606 0.518573 Sn\n",
"nsites": 15,
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"elements": [
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"Sn"
],
"chemical_system": "Ca-Cu-Sn",
"density": 4.88464025250896,
"density_atomic": 0.036815087448044403,
"volume": 407.4416506865256,
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"formula_full": "Ca6 Cu2 Sn7",
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"formula_anonymous": "A2B6C7",
"energy": -56.50681908,
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"updated_at": "2021-11-28T01:34:57.273000Z",
"spacegroup": 12
},
{
"id": "mp-1039383",
"created_at": "2022-09-04T14:40:16.051200Z",
"structure_string": "Ca2 Mg6\n1.0\n3.404289 -5.896402 0.000000\n3.404289 5.896402 0.000000\n0.000000 0.000000 5.381504\nCa Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n0.839550 0.160450 0.250000 Mg\n0.839550 0.679099 0.250000 Mg\n0.320901 0.160450 0.250000 Mg\n0.679099 0.839550 0.750000 Mg\n0.160450 0.839550 0.750000 Mg\n0.160450 0.320901 0.750000 Mg\n",
"nsites": 8,
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"formula_full": "Ca2 Mg6",
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"updated_at": "2021-11-28T01:34:57.271000Z",
"spacegroup": 194
},
{
"id": "mp-1073061",
"created_at": "2022-09-04T14:40:52.103030Z",
"structure_string": "Mg8 Si12\n1.0\n4.539229 0.000000 0.000000\n-2.189579 5.014300 0.000000\n-2.014640 -1.349105 15.273046\nMg Si\n8 12\ndirect\n0.724197 0.608974 0.738104 Mg\n0.855424 0.378995 0.234739 Mg\n0.982922 0.937224 0.931818 Mg\n0.580745 0.991656 0.063294 Mg\n0.568436 0.785626 0.254288 Mg\n0.046784 0.233487 0.764499 Mg\n0.867620 0.219678 0.426244 Mg\n0.793647 0.906117 0.573840 Mg\n0.285236 0.523711 0.942079 Si\n0.305032 0.391079 0.105477 Si\n0.669813 0.320249 0.897849 Si\n0.867597 0.563290 0.057425 Si\n0.267020 0.109662 0.326892 Si\n0.390457 0.000069 0.675202 Si\n0.534099 0.559698 0.411082 Si\n0.493940 0.321867 0.556433 Si\n0.153816 0.790373 0.440190 Si\n0.108727 0.532452 0.602981 Si\n0.389881 0.861065 0.829757 Si\n0.114455 0.964795 0.167905 Si\n",
"nsites": 20,
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"elements": [
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"chemical_system": "Mg-Si",
"density": 2.5386715558721065,
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"volume": 347.63065491016795,
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"formula_full": "Mg8 Si12",
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"formula_anonymous": "A2B3",
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"spacegroup": 1
},
{
"id": "mp-1026842",
"created_at": "2022-09-04T14:40:52.651503Z",
"structure_string": "Li1 Mg14 Si1\n1.0\n6.250364 0.000000 -0.000000\n-3.125182 5.412974 0.000000\n0.000000 -0.000000 10.379826\nLi Mg Si\n1 14 1\ndirect\n0.166667 0.333333 0.125000 Li\n0.168547 0.834273 0.125000 Mg\n0.165096 0.832548 0.625000 Mg\n0.665727 0.331453 0.125000 Mg\n0.667452 0.334904 0.625000 Mg\n0.665727 0.834273 0.125000 Mg\n0.667452 0.832548 0.625000 Mg\n0.331246 0.168754 0.376709 Mg\n0.331246 0.168754 0.873291 Mg\n0.331246 0.662494 0.376709 Mg\n0.331246 0.662494 0.873291 Mg\n0.837506 0.168754 0.376709 Mg\n0.837506 0.168754 0.873291 Mg\n0.833333 0.666667 0.372782 Mg\n0.833333 0.666667 0.877218 Mg\n0.166667 0.333333 0.625000 Si\n",
"nsites": 16,
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"elements": [
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],
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"density": 1.7745665352243256,
"density_atomic": 0.04556051854168415,
"volume": 351.1812532458626,
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"formula_full": "Li1 Mg14 Si1",
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"formula_anonymous": "ABC14",
"energy": -29.4291437,
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"updated_at": "2021-11-28T01:34:57.269000Z",
"spacegroup": 187
},
{
"id": "mp-768179",
"created_at": "2022-09-04T14:40:52.478690Z",
"structure_string": "K3 Fe22 O34\n1.0\n5.803093 -0.002384 0.002982\n-2.903460 5.029104 -0.001230\n0.012058 0.000765 23.513381\nK Fe O\n3 22 34\ndirect\n0.361129 0.680504 0.750539 K\n0.643228 0.401097 0.249851 K\n0.926193 0.083193 0.250109 K\n0.168776 0.832677 0.896196 Fe\n0.168953 0.832201 0.603871 Fe\n0.330867 0.671436 0.170928 Fe\n0.332554 0.665866 0.025620 Fe\n0.331734 0.671496 0.329185 Fe\n0.168912 0.336674 0.896107 Fe\n0.168903 0.336381 0.603879 Fe\n0.331605 0.665984 0.474178 Fe\n0.999978 0.999424 0.000475 Fe\n0.999126 0.000559 0.499350 Fe\n0.665433 0.832603 0.603737 Fe\n0.665423 0.832849 0.896314 Fe\n0.337065 0.168816 0.104194 Fe\n0.337362 0.168799 0.395730 Fe\n0.668569 0.333953 0.672894 Fe\n0.831237 0.663660 0.103935 Fe\n0.668768 0.335052 0.827467 Fe\n0.667107 0.332773 0.974487 Fe\n0.831477 0.663741 0.396005 Fe\n0.667030 0.333630 0.525365 Fe\n0.831518 0.168532 0.395797 Fe\n0.831397 0.168636 0.104161 Fe\n0.157472 0.843296 0.442375 O\n0.158222 0.843006 0.057581 O\n0.025908 0.512846 0.646937 O\n0.026418 0.513301 0.853197 O\n0.345507 0.646064 0.250043 O\n0.156258 0.312757 0.442528 O\n0.999987 0.999013 0.144226 O\n0.000554 0.999106 0.355707 O\n0.001042 0.000656 0.857245 O\n0.000777 0.000032 0.642864 O\n0.334187 0.667260 0.557027 O\n0.333729 0.667029 0.942962 O\n0.156054 0.312230 0.057217 O\n0.490160 0.977842 0.853727 O\n0.489936 0.977387 0.646436 O\n0.312185 0.156240 0.556087 O\n0.312439 0.156287 0.943643 O\n0.490293 0.512009 0.646371 O\n0.489971 0.512601 0.853623 O\n0.510135 0.490773 0.353437 O\n0.509144 0.491140 0.146424 O\n0.686497 0.843662 0.442595 O\n0.687140 0.844334 0.057277 O\n0.516385 0.032093 0.350234 O\n0.666966 0.333286 0.442345 O\n0.658353 0.329654 0.750166 O\n0.666964 0.333319 0.057605 O\n0.515931 0.032119 0.149843 O\n0.844133 0.687176 0.943668 O\n0.844740 0.687851 0.556130 O\n0.969638 0.485567 0.149170 O\n0.970346 0.485945 0.350961 O\n0.844628 0.157715 0.556345 O\n0.844329 0.156670 0.943631 O\n",
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"formula_full": "K3 Fe22 O34",
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{
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"created_at": "2022-09-04T14:41:00.484001Z",
"structure_string": "Na8 Ti2 P4 O18\n1.0\n3.540973 -7.907672 0.000000\n3.540973 7.907672 0.000000\n0.000000 0.000000 7.614646\nNa Ti P O\n8 2 4 18\ndirect\n0.000000 0.500000 0.000000 Na\n0.500000 0.000000 0.000000 Na\n0.250000 0.250000 0.500000 Na\n0.750000 0.750000 0.500000 Na\n0.886494 0.113506 0.235852 Na\n0.113506 0.886494 0.764148 Na\n0.386494 0.613506 0.764148 Na\n0.613506 0.386494 0.235852 Na\n0.000000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 Ti\n0.380278 0.619722 0.240884 P\n0.619722 0.380278 0.759116 P\n0.880278 0.119722 0.759116 P\n0.119722 0.880278 0.240884 P\n0.355353 0.644647 0.047048 O\n0.644647 0.355353 0.952952 O\n0.855353 0.144647 0.952952 O\n0.144647 0.855353 0.047048 O\n0.842782 0.523746 0.673458 O\n0.523746 0.842782 0.326542 O\n0.976254 0.657218 0.326542 O\n0.657218 0.976254 0.673458 O\n0.157218 0.476254 0.326542 O\n0.476254 0.157218 0.673458 O\n0.023746 0.342782 0.673458 O\n0.342782 0.023746 0.326542 O\n0.474140 0.525860 0.290247 O\n0.525860 0.474140 0.709753 O\n0.974140 0.025860 0.709753 O\n0.025860 0.974140 0.290247 O\n0.250000 0.750000 0.592503 O\n0.750000 0.250000 0.407497 O\n",
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"formula_full": "Na8 Ti2 P4 O18",
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{
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"structure_string": "Bi8 O14\n1.0\n7.895607 0.000000 0.000000\n0.000000 7.895607 0.000000\n0.000000 0.000000 5.560838\nBi O\n8 14\ndirect\n0.998932 0.760998 0.239001 Bi\n0.760998 0.001068 0.760999 Bi\n0.001068 0.239002 0.239001 Bi\n0.239002 0.998932 0.760999 Bi\n0.260998 0.498932 0.760999 Bi\n0.739002 0.501068 0.760999 Bi\n0.501068 0.260998 0.239001 Bi\n0.498932 0.739002 0.239001 Bi\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.243581 0.743581 0.500000 O\n0.743581 0.756419 0.500000 O\n0.756419 0.256419 0.500000 O\n0.256419 0.243581 0.500000 O\n0.248480 0.748480 0.000000 O\n0.748480 0.751520 0.000000 O\n0.751520 0.251520 0.000000 O\n0.251520 0.248480 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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{
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"created_at": "2022-09-04T14:40:33.740167Z",
"structure_string": "Ce2 Ti4 O12\n1.0\n2.177808 0.000000 -4.705165\n5.351961 4.336079 0.000000\n5.351961 -4.336079 0.000000\nCe Ti O\n2 4 12\ndirect\n0.250000 0.808180 0.191820 Ce\n0.750000 0.191820 0.808180 Ce\n0.945702 0.351583 0.190166 Ti\n0.554298 0.809834 0.648417 Ti\n0.054298 0.648417 0.809834 Ti\n0.445702 0.190166 0.351583 Ti\n0.456081 0.885769 0.393644 O\n0.043919 0.606356 0.114231 O\n0.543919 0.114231 0.606356 O\n0.956081 0.393644 0.885769 O\n0.040307 0.278496 0.451093 O\n0.459693 0.548907 0.721504 O\n0.959693 0.721504 0.548907 O\n0.540307 0.451093 0.278496 O\n0.866371 0.087920 0.187958 O\n0.633629 0.812042 0.912080 O\n0.133629 0.912080 0.812042 O\n0.366371 0.187958 0.087920 O\n",
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{
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"formula_full": "Rb2 Li1 Co1 F6",
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{
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"structure_string": "Zr4 Si3 Sb5\n1.0\n3.849726 0.000000 0.000000\n0.000000 3.849726 0.000000\n0.000000 0.000000 17.435620\nZr Si Sb\n4 3 5\ndirect\n0.500000 0.000000 0.379430 Zr\n0.500000 0.000000 0.872186 Zr\n0.000000 0.500000 0.127814 Zr\n0.000000 0.500000 0.620570 Zr\n0.500000 0.500000 0.500000 Si\n0.000000 0.000000 0.000000 Si\n0.000000 0.000000 0.500000 Si\n0.500000 0.000000 0.199579 Sb\n0.500000 0.000000 0.690141 Sb\n0.000000 0.500000 0.309859 Sb\n0.000000 0.500000 0.800421 Sb\n0.500000 0.500000 0.000000 Sb\n",
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],
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"formula_full": "Zr4 Si3 Sb5",
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]
}