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{
"count": 146323,
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"results": [
{
"id": "mp-1200899",
"created_at": "2022-09-04T14:39:26.466159Z",
"structure_string": "Cs4 Ga2 P8 H6 O28\n1.0\n5.149796 0.000000 0.000000\n0.000000 8.125100 0.000000\n-2.843836 0.000000 17.010321\nCs Ga P H O\n4 2 8 6 28\ndirect\n0.042129 0.415831 0.635213 Cs\n0.042129 0.084169 0.135213 Cs\n0.957871 0.584169 0.364787 Cs\n0.957871 0.915831 0.864787 Cs\n0.000000 0.500000 0.000000 Ga\n0.000000 0.000000 0.500000 Ga\n0.474509 0.274467 0.958143 P\n0.474509 0.225533 0.458143 P\n0.525491 0.725533 0.041857 P\n0.525491 0.774467 0.541857 P\n0.665898 0.443003 0.825791 P\n0.665898 0.056997 0.325791 P\n0.334102 0.556997 0.174209 P\n0.334102 0.943003 0.674209 P\n0.500000 0.500000 0.500000 H\n0.500000 0.000000 0.000000 H\n0.667389 0.209956 0.758601 H\n0.667389 0.290044 0.258601 H\n0.332611 0.790044 0.241399 H\n0.332611 0.709956 0.741399 H\n0.454333 0.354282 0.871673 O\n0.454333 0.145718 0.371673 O\n0.545667 0.645718 0.128327 O\n0.545667 0.854282 0.628327 O\n0.521629 0.089052 0.945587 O\n0.521629 0.410948 0.445587 O\n0.478371 0.910948 0.054413 O\n0.478371 0.589052 0.554413 O\n0.206892 0.297671 0.983782 O\n0.206892 0.202329 0.483782 O\n0.793108 0.702329 0.016218 O\n0.793108 0.797671 0.516218 O\n0.703463 0.146409 0.513572 O\n0.703463 0.353591 0.013572 O\n0.296537 0.853591 0.486428 O\n0.296537 0.646409 0.986428 O\n0.119959 0.023916 0.615435 O\n0.119959 0.476084 0.115435 O\n0.880041 0.976084 0.384565 O\n0.880041 0.523916 0.884565 O\n0.797067 0.295752 0.785145 O\n0.797067 0.204248 0.285145 O\n0.202933 0.704248 0.214855 O\n0.202933 0.795752 0.714855 O\n0.484444 0.054771 0.735281 O\n0.484444 0.445229 0.235281 O\n0.515556 0.945229 0.264719 O\n0.515556 0.554771 0.764719 O\n",
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"elements": [
"Cs",
"Ga",
"P",
"H",
"O"
],
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"density_atomic": 0.06743882389992109,
"volume": 711.7561847049969,
"volume_molar": 8.929783189779272,
"formula_full": "Cs4 Ga2 P8 H6 O28",
"formula_reduced": "Cs2GaP4H3O14",
"formula_anonymous": "AB2C3D4E14",
"energy": -327.71981231,
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"energy_uncorrected": -308.48381231,
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"updated_at": "2021-11-28T01:34:25.519000Z",
"spacegroup": 14
},
{
"id": "mp-757667",
"created_at": "2022-09-04T14:39:26.450002Z",
"structure_string": "Li12 Mn12 P12 O48\n1.0\n5.673758 0.000000 0.000000\n0.000000 8.418797 0.000000\n0.000000 0.000000 19.845239\nLi Mn P O\n12 12 12 48\ndirect\n0.691143 0.274623 0.988957 Li\n0.307781 0.757648 0.174581 Li\n0.730550 0.241423 0.154115 Li\n0.230550 0.741423 0.345885 Li\n0.807781 0.257648 0.325419 Li\n0.191143 0.774623 0.511043 Li\n0.691143 0.225377 0.488957 Li\n0.307781 0.742352 0.674581 Li\n0.730550 0.258577 0.654115 Li\n0.230550 0.758577 0.845885 Li\n0.807781 0.242352 0.825419 Li\n0.191143 0.725377 0.011043 Li\n0.754062 0.964436 0.066209 Mn\n0.207868 0.431326 0.101588 Mn\n0.745816 0.560602 0.233013 Mn\n0.245816 0.060602 0.266987 Mn\n0.707868 0.931326 0.398412 Mn\n0.254062 0.464436 0.433791 Mn\n0.754062 0.535564 0.566209 Mn\n0.207868 0.068674 0.601588 Mn\n0.745816 0.939398 0.733013 Mn\n0.245816 0.439398 0.766987 Mn\n0.707868 0.568674 0.898412 Mn\n0.254062 0.035564 0.933791 Mn\n0.707963 0.584774 0.070490 P\n0.261237 0.084205 0.095064 P\n0.733262 0.933337 0.241752 P\n0.233262 0.433337 0.258248 P\n0.761237 0.584205 0.404936 P\n0.207963 0.084774 0.429510 P\n0.707963 0.915226 0.570490 P\n0.261237 0.415795 0.595064 P\n0.733262 0.566663 0.741752 P\n0.233262 0.066663 0.758248 P\n0.761237 0.915795 0.904936 P\n0.207963 0.415226 0.929510 P\n0.676149 0.505643 0.001173 O\n0.329440 0.964677 0.036769 O\n0.449400 0.220490 0.093555 O\n0.018885 0.164295 0.080677 O\n0.874108 0.732373 0.065146 O\n0.462730 0.632800 0.100277 O\n0.824668 0.464146 0.120471 O\n0.261274 0.990538 0.161546 O\n0.754966 0.998647 0.170173 O\n0.119051 0.565619 0.213073 O\n0.473334 0.389858 0.225242 O\n0.070153 0.282359 0.255781 O\n0.570153 0.782359 0.244219 O\n0.973334 0.889858 0.274758 O\n0.619051 0.065619 0.286927 O\n0.254966 0.498647 0.329827 O\n0.761274 0.490538 0.338454 O\n0.324668 0.964146 0.379529 O\n0.962730 0.132800 0.399723 O\n0.374108 0.232373 0.434854 O\n0.518885 0.664295 0.419323 O\n0.949400 0.720490 0.406445 O\n0.829440 0.464677 0.463231 O\n0.176149 0.005643 0.498827 O\n0.676149 0.994357 0.501173 O\n0.329440 0.535323 0.536769 O\n0.449400 0.279510 0.593555 O\n0.018885 0.335705 0.580677 O\n0.874108 0.767627 0.565146 O\n0.462730 0.867200 0.600277 O\n0.824668 0.035854 0.620471 O\n0.261274 0.509462 0.661546 O\n0.754966 0.501353 0.670173 O\n0.119051 0.934381 0.713073 O\n0.473334 0.110142 0.725242 O\n0.070153 0.217641 0.755781 O\n0.570153 0.717641 0.744219 O\n0.973334 0.610142 0.774758 O\n0.619051 0.434381 0.786927 O\n0.254966 0.001353 0.829827 O\n0.761274 0.009462 0.838454 O\n0.324668 0.535854 0.879529 O\n0.962730 0.367200 0.899723 O\n0.374108 0.267627 0.934854 O\n0.518885 0.835705 0.919323 O\n0.949400 0.779510 0.906445 O\n0.829440 0.035323 0.963231 O\n0.176149 0.494357 0.998827 O\n",
"nsites": 84,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.2971508263955998,
"density_atomic": 0.08861395223065299,
"volume": 947.9319890998277,
"volume_molar": 6.795928415792794,
"formula_full": "Li12 Mn12 P12 O48",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -650.01428873,
"energy_per_atom": -7.7382653420238094,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.221000Z",
"spacegroup": 33
},
{
"id": "mp-1219351",
"created_at": "2022-09-04T14:39:26.461602Z",
"structure_string": "Sm4 Fe31 Co3 C6\n1.0\n6.501293 0.000000 0.000000\n0.733795 6.490796 0.000000\n1.456864 1.296774 12.898491\nSm Fe Co C\n4 31 3 6\ndirect\n0.655226 0.655065 0.328090 Sm\n0.654954 0.655151 0.827602 Sm\n0.346809 0.345115 0.173229 Sm\n0.345813 0.344595 0.671819 Sm\n0.904160 0.903161 0.452215 Fe\n0.904889 0.903359 0.951996 Fe\n0.094258 0.095671 0.047552 Fe\n0.094360 0.095136 0.547092 Fe\n0.000013 0.001386 0.249900 Fe\n0.999679 0.000841 0.749890 Fe\n0.000055 0.499852 0.500051 Fe\n0.999472 0.499802 0.000314 Fe\n0.499178 0.000283 0.000126 Fe\n0.499553 0.000691 0.500174 Fe\n0.282178 0.717896 0.499315 Fe\n0.282849 0.716399 0.000007 Fe\n0.716046 0.999324 0.142090 Fe\n0.716604 0.999356 0.641703 Fe\n0.000652 0.282667 0.358428 Fe\n0.999633 0.283052 0.858485 Fe\n0.283405 0.000221 0.358093 Fe\n0.283858 0.000334 0.857540 Fe\n0.998665 0.717606 0.141868 Fe\n0.997938 0.718422 0.641588 Fe\n0.716315 0.283053 0.000367 Fe\n0.717442 0.282623 0.500445 Fe\n0.342355 0.342023 0.928428 Fe\n0.341990 0.856548 0.170816 Fe\n0.341984 0.856929 0.670417 Fe\n0.142289 0.657121 0.327970 Fe\n0.142456 0.656487 0.827995 Fe\n0.657454 0.658675 0.071705 Fe\n0.655987 0.657233 0.571227 Fe\n0.658038 0.142983 0.329433 Fe\n0.657597 0.142780 0.829411 Fe\n0.860884 0.343592 0.171864 Co\n0.862960 0.343128 0.671318 Co\n0.343724 0.343426 0.430825 Co\n0.499724 0.499305 0.000232 C\n0.499202 0.499476 0.499981 C\n0.499366 0.000489 0.249846 C\n0.499870 0.000275 0.749525 C\n0.000187 0.498949 0.249529 C\n0.999929 0.499522 0.749502 C\n",
"nsites": 44,
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"elements": [
"Sm",
"Fe",
"Co",
"C"
],
"chemical_system": "C-Co-Fe-Sm",
"density": 7.8756139283419575,
"density_atomic": 0.08083809534810243,
"volume": 544.297831493043,
"volume_molar": 7.449632174122422,
"formula_full": "Sm4 Fe31 Co3 C6",
"formula_reduced": "Sm4Fe31(CoC2)3",
"formula_anonymous": "A3B4C6D31",
"energy": -360.36011557,
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"updated_at": "2021-11-28T01:34:39.506000Z",
"spacegroup": 1
},
{
"id": "mp-1196359",
"created_at": "2022-09-04T14:39:26.469014Z",
"structure_string": "Sr2 B16 O30\n1.0\n8.336269 0.000000 0.000000\n0.000000 7.675129 0.000000\n0.000000 3.340729 9.473569\nSr B O\n2 16 30\ndirect\n0.598900 0.892782 0.272965 Sr\n0.098900 0.107218 0.727035 Sr\n0.104202 0.605314 0.473096 B\n0.604202 0.394686 0.526904 B\n0.942210 0.965251 0.025425 B\n0.442210 0.034749 0.974575 B\n0.990934 0.883264 0.281725 B\n0.490934 0.116736 0.718275 B\n0.932486 0.992275 0.482605 B\n0.432486 0.007725 0.517395 B\n0.692282 0.891411 0.647959 B\n0.192282 0.108589 0.352041 B\n0.692540 0.897907 0.909547 B\n0.192540 0.102093 0.090453 B\n0.097350 0.611293 0.725351 B\n0.597350 0.388707 0.274649 B\n0.698416 0.602492 0.858158 B\n0.198416 0.397508 0.141842 B\n0.621092 0.966713 0.759943 O\n0.121092 0.033287 0.240057 O\n0.579400 0.919652 0.531458 O\n0.079400 0.080348 0.468542 O\n0.844549 0.987891 0.599744 O\n0.344549 0.012109 0.400256 O\n0.590771 0.952859 0.005167 O\n0.090771 0.047141 0.994833 O\n0.069728 0.702277 0.337993 O\n0.569728 0.297723 0.662007 O\n0.581898 0.575585 0.223009 O\n0.081898 0.424415 0.776991 O\n0.890182 0.891619 0.160956 O\n0.390182 0.108381 0.839044 O\n0.113474 0.689444 0.577966 O\n0.613474 0.310556 0.422034 O\n0.640415 0.578139 0.472592 O\n0.140415 0.421861 0.527408 O\n0.880999 0.918721 0.383677 O\n0.380999 0.081279 0.616323 O\n0.720395 0.692899 0.716229 O\n0.220395 0.307101 0.283771 O\n0.701882 0.694891 0.954252 O\n0.201882 0.305109 0.045748 O\n0.174493 0.585130 0.095252 O\n0.674493 0.414870 0.904748 O\n0.096251 0.730529 0.798043 O\n0.596251 0.269471 0.201957 O\n0.854152 0.971651 0.907524 O\n0.354152 0.028349 0.092476 O\n",
"nsites": 48,
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"elements": [
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"formula_full": "Sr2 B16 O30",
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"energy": -380.19873624,
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},
{
"id": "mp-1245265",
"created_at": "2022-09-04T14:39:26.469855Z",
"structure_string": "Al40 O60\n1.0\n10.228564 -0.166195 -0.194543\n-0.173723 10.336687 -0.372295\n-0.195591 -0.378990 10.678776\nAl O\n40 60\ndirect\n0.666734 0.628269 0.640163 Al\n0.920036 0.608554 0.504139 Al\n0.457123 0.844769 0.682060 Al\n0.769584 0.635365 0.071594 Al\n0.881907 0.522184 0.249466 Al\n0.219459 0.721559 0.543815 Al\n0.143531 0.474786 0.665971 Al\n0.966875 0.231901 0.514032 Al\n0.408327 0.363605 0.244999 Al\n0.749151 0.189810 0.818236 Al\n0.500217 0.713642 0.418138 Al\n0.272323 0.742020 0.834503 Al\n0.689125 0.255881 0.359622 Al\n0.994792 0.904377 0.572183 Al\n0.720913 0.938699 0.002954 Al\n0.953229 0.679023 0.802170 Al\n0.383176 0.123408 0.140293 Al\n0.062471 0.142322 0.724326 Al\n0.584435 0.720918 0.883450 Al\n0.581390 0.118523 0.572904 Al\n0.607850 0.410455 0.818679 Al\n0.060188 0.335995 0.084341 Al\n0.930644 0.373657 0.813073 Al\n0.960893 0.823645 0.296277 Al\n0.241916 0.801058 0.294987 Al\n0.442900 0.409944 0.504835 Al\n0.966285 0.079533 0.955595 Al\n0.760664 0.318820 0.064774 Al\n0.753683 0.902173 0.728198 Al\n0.290245 0.007536 0.547488 Al\n0.878149 0.075914 0.193175 Al\n0.436625 0.641762 0.113453 Al\n0.606526 0.958385 0.292547 Al\n0.375777 0.349223 0.979501 Al\n0.276579 0.061243 0.850773 Al\n0.412096 0.901047 0.038070 Al\n0.221114 0.149458 0.370176 Al\n0.351519 0.249539 0.678445 Al\n0.022623 0.790931 0.032394 Al\n0.139278 0.435158 0.376368 Al\n0.244479 0.970728 0.371848 O\n0.287101 0.215219 0.241967 O\n0.765293 0.351282 0.749327 O\n0.942452 0.776491 0.456802 O\n0.525014 0.285350 0.631733 O\n0.929983 0.193095 0.821930 O\n0.091706 0.260202 0.403828 O\n0.228242 0.113178 0.681304 O\n0.655226 0.288811 0.930984 O\n0.064524 0.509409 0.514266 O\n0.468553 0.262167 0.104095 O\n0.919863 0.865329 0.711742 O\n0.982085 0.074857 0.578205 O\n0.753124 0.480426 0.134179 O\n0.104414 0.759973 0.889759 O\n0.699680 0.066095 0.694752 O\n0.769816 0.229940 0.208023 O\n0.916921 0.372829 0.989989 O\n0.653197 0.577921 0.794765 O\n0.164552 0.881962 0.578997 O\n0.616769 0.098356 0.406541 O\n0.781475 0.082983 0.944549 O\n0.342102 0.741348 0.012863 O\n0.739758 0.820501 0.869721 O\n0.546072 0.570210 0.516217 O\n0.306752 0.028784 0.014844 O\n0.844870 0.628905 0.649516 O\n0.023214 0.517140 0.787628 O\n0.103528 0.803850 0.185423 O\n0.102770 0.053308 0.861683 O\n0.723448 0.972462 0.170890 O\n0.314842 0.437764 0.380012 O\n0.539598 0.344741 0.364202 O\n0.822242 0.520603 0.394734 O\n0.810243 0.266406 0.476181 O\n0.998716 0.170887 0.106595 O\n0.928248 0.933796 0.041229 O\n0.173367 0.681657 0.386296 O\n0.397357 0.484112 0.135138 O\n0.459762 0.980772 0.193340 O\n0.398394 0.722777 0.266365 O\n0.369022 0.214180 0.846121 O\n0.202384 0.342823 0.004994 O\n0.460309 0.453807 0.886374 O\n0.386202 0.771421 0.530948 O\n0.442324 0.710072 0.783572 O\n0.203593 0.648302 0.687600 O\n0.869960 0.693166 0.208616 O\n0.602470 0.675757 0.048339 O\n0.620350 0.819479 0.372745 O\n0.325641 0.904369 0.791234 O\n0.457995 0.001749 0.610924 O\n0.047456 0.308556 0.664590 O\n0.629670 0.800385 0.646513 O\n0.303368 0.405891 0.631012 O\n0.038722 0.443935 0.230423 O\n0.552231 0.903110 0.956259 O\n0.896230 0.667909 0.966725 O\n0.333963 0.174956 0.498639 O\n0.946301 0.991924 0.314682 O\n",
"nsites": 100,
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"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0049154224875028,
"density_atomic": 0.08873968701310173,
"volume": 1126.8915111818658,
"volume_molar": 6.7862993015863085,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.21942962,
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"updated_at": "2021-11-28T01:34:28.940000Z",
"spacegroup": 1
},
{
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{
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{
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"structure_string": "Sb4 C18 N6 Cl18\n1.0\n8.892293 0.000000 0.000000\n0.000000 11.247100 0.000000\n0.000000 0.646856 14.888120\nSb C N Cl\n4 18 6 18\ndirect\n0.787633 0.973348 0.501845 Sb\n0.212367 0.973348 0.001845 Sb\n0.670498 0.292083 0.165877 Sb\n0.329502 0.292083 0.665877 Sb\n0.837865 0.482171 0.467117 C\n0.162135 0.482171 0.967117 C\n0.870552 0.475790 0.388204 C\n0.129448 0.475790 0.888204 C\n0.799642 0.507780 0.630839 C\n0.200358 0.507780 0.130839 C\n0.594072 0.023760 0.922411 C\n0.405928 0.023760 0.422411 C\n0.672165 0.076457 0.864574 C\n0.327835 0.076457 0.364574 C\n0.838648 0.211568 0.771503 C\n0.161352 0.211568 0.271503 C\n0.659961 0.795401 0.193987 C\n0.340039 0.795401 0.693987 C\n0.780105 0.816876 0.121620 C\n0.219895 0.816876 0.621620 C\n0.585678 0.722244 0.250117 C\n0.414322 0.722244 0.750117 C\n0.812708 0.493449 0.552383 N\n0.187292 0.493449 0.052383 N\n0.760212 0.147133 0.816774 N\n0.239788 0.147133 0.316774 N\n0.708783 0.904173 0.155252 N\n0.291217 0.904173 0.655252 N\n0.973759 0.878012 0.418557 Cl\n0.026241 0.878012 0.918557 Cl\n0.817483 0.863525 0.638759 Cl\n0.182517 0.863525 0.138759 Cl\n0.578608 0.856657 0.445547 Cl\n0.421392 0.856657 0.945547 Cl\n0.929671 0.473375 0.285907 Cl\n0.070329 0.473375 0.785907 Cl\n0.528227 0.411711 0.259547 Cl\n0.471773 0.411711 0.759547 Cl\n0.696314 0.458342 0.064967 Cl\n0.303686 0.458342 0.564967 Cl\n0.524078 0.184517 0.604466 Cl\n0.475922 0.184517 0.104466 Cl\n0.876613 0.206672 0.090509 Cl\n0.123387 0.206672 0.590509 Cl\n0.740639 0.173257 0.294638 Cl\n0.259361 0.173257 0.794638 Cl\n",
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}