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{
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"results": [
{
"id": "mp-1205057",
"created_at": "2022-09-04T14:48:14.460726Z",
"structure_string": "Na8 Si4 O48\n1.0\n0.000000 0.000000 -7.498465\n13.378285 0.000000 0.000000\n-6.689142 -8.643283 3.749232\nNa Si O\n8 4 48\ndirect\n0.764622 0.445555 0.743430 Na\n0.735378 0.702125 0.256570 Na\n0.978808 0.797875 0.743430 Na\n0.521192 0.054445 0.256570 Na\n0.235378 0.554445 0.256570 Na\n0.264622 0.297875 0.743430 Na\n0.021192 0.202125 0.256570 Na\n0.478808 0.945555 0.743430 Na\n0.750000 0.918094 0.000000 Si\n0.250000 0.581906 0.000000 Si\n0.250000 0.081906 0.000000 Si\n0.750000 0.418094 0.000000 Si\n0.557836 0.786458 0.922364 O\n0.942164 0.864095 0.077636 O\n0.364527 0.635905 0.922364 O\n0.135473 0.713542 0.077636 O\n0.442164 0.213542 0.077636 O\n0.057836 0.135905 0.922364 O\n0.635473 0.364095 0.077636 O\n0.864527 0.286458 0.922364 O\n0.754406 0.894726 0.851229 O\n0.745594 0.043497 0.148771 O\n0.096823 0.456503 0.851229 O\n0.403177 0.605274 0.148771 O\n0.245594 0.105274 0.148771 O\n0.254406 0.956503 0.851229 O\n0.903177 0.543497 0.148771 O\n0.596823 0.394726 0.851229 O\n0.951682 0.685508 0.051236 O\n0.548318 0.634273 0.948764 O\n0.099554 0.865727 0.051236 O\n0.400446 0.814492 0.948764 O\n0.048318 0.314492 0.948764 O\n0.451682 0.365727 0.051236 O\n0.900446 0.134273 0.948764 O\n0.599554 0.185508 0.051236 O\n0.353731 0.412732 0.553281 O\n0.146269 0.859452 0.446719 O\n0.199550 0.640548 0.553281 O\n0.300450 0.087268 0.446719 O\n0.646269 0.587268 0.446719 O\n0.853731 0.140548 0.553281 O\n0.800450 0.359452 0.446719 O\n0.699550 0.912732 0.553281 O\n0.348544 0.704089 0.565467 O\n0.151456 0.138622 0.434533 O\n0.216923 0.361378 0.565467 O\n0.283077 0.795911 0.434533 O\n0.651456 0.295911 0.434533 O\n0.848544 0.861378 0.565467 O\n0.783077 0.638622 0.434533 O\n0.716923 0.204089 0.565467 O\n0.695056 0.609338 0.580919 O\n0.804944 0.028419 0.419081 O\n0.885863 0.471581 0.580919 O\n0.614137 0.890662 0.419081 O\n0.304944 0.390662 0.419081 O\n0.195056 0.971581 0.580919 O\n0.114137 0.528419 0.419081 O\n0.385863 0.109338 0.580919 O\n",
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"formula_full": "Na8 Si4 O48",
"formula_reduced": "Na2SiO12",
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"updated_at": "2021-11-28T01:38:37.076000Z",
"spacegroup": 73
},
{
"id": "mp-643036",
"created_at": "2022-09-04T14:48:14.335447Z",
"structure_string": "Ba4 H4 Br4 O4\n1.0\n4.446275 0.000000 0.000000\n0.000000 7.715578 0.000000\n0.000000 0.000000 10.530732\nBa H Br O\n4 4 4 4\ndirect\n0.250000 0.697208 0.407781 Ba\n0.250000 0.197208 0.092219 Ba\n0.750000 0.302792 0.592219 Ba\n0.750000 0.802792 0.907781 Ba\n0.250000 0.766464 0.099970 H\n0.250000 0.266464 0.400030 H\n0.750000 0.233536 0.900030 H\n0.750000 0.733536 0.599970 H\n0.750000 0.531207 0.177884 Br\n0.750000 0.031207 0.322116 Br\n0.250000 0.468793 0.822116 Br\n0.250000 0.968793 0.677884 Br\n0.250000 0.862346 0.038900 O\n0.250000 0.362346 0.461100 O\n0.750000 0.137654 0.961100 O\n0.750000 0.637654 0.538900 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Ba-Br-H-O",
"density": 4.306691109752341,
"density_atomic": 0.04428907766633244,
"volume": 361.2628856383442,
"volume_molar": 13.597349679236821,
"formula_full": "Ba4 H4 Br4 O4",
"formula_reduced": "BaHBrO",
"formula_anonymous": "ABCD",
"energy": -84.42601947,
"energy_per_atom": -5.276626216875,
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"updated_at": "2021-11-28T01:38:45.880000Z",
"spacegroup": 62
},
{
"id": "mp-22275",
"created_at": "2022-09-04T14:48:14.342241Z",
"structure_string": "Y4 Sn4 Pt4\n1.0\n4.575676 0.000000 0.000000\n0.000000 7.225668 0.000000\n0.000000 0.000000 8.064688\nY Sn Pt\n4 4 4\ndirect\n0.750000 0.990427 0.698131 Y\n0.250000 0.009573 0.301869 Y\n0.750000 0.490427 0.801869 Y\n0.250000 0.509573 0.198131 Y\n0.750000 0.318494 0.415150 Sn\n0.250000 0.181506 0.915150 Sn\n0.250000 0.681506 0.584850 Sn\n0.750000 0.818494 0.084850 Sn\n0.250000 0.785031 0.910162 Pt\n0.250000 0.285031 0.589838 Pt\n0.750000 0.714969 0.410162 Pt\n0.750000 0.214969 0.089838 Pt\n",
"nsites": 12,
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"elements": [
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"Pt"
],
"chemical_system": "Pt-Sn-Y",
"density": 10.031588718218279,
"density_atomic": 0.04500496287377467,
"volume": 266.63726028741263,
"volume_molar": 13.381059277596307,
"formula_full": "Y4 Sn4 Pt4",
"formula_reduced": "YSnPt",
"formula_anonymous": "ABC",
"energy": -79.06085569,
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"updated_at": "2021-11-28T01:40:09.242000Z",
"spacegroup": 62
},
{
"id": "mp-999088",
"created_at": "2022-09-04T14:48:14.348289Z",
"structure_string": "Th1 Co1 C2\n1.0\n2.280063 -3.037627 0.000000\n2.280063 3.037627 0.000000\n0.000000 0.000000 3.824613\nTh Co C\n1 1 2\ndirect\n0.999753 0.000247 0.000000 Th\n0.608433 0.391567 0.500000 Co\n0.458457 0.851643 0.500000 C\n0.148357 0.541543 0.500000 C\n",
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"elements": [
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"chemical_system": "C-Co-Th",
"density": 9.873036452437715,
"density_atomic": 0.07550247832380469,
"volume": 52.97839340909245,
"volume_molar": 7.976083558705275,
"formula_full": "Th1 Co1 C2",
"formula_reduced": "ThCoC2",
"formula_anonymous": "ABC2",
"energy": -34.23184817,
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"updated_at": "2021-11-28T01:38:37.761000Z",
"spacegroup": 38
},
{
"id": "mp-1113057",
"created_at": "2022-09-04T14:48:14.355332Z",
"structure_string": "Cs2 K1 Al1 I6\n1.0\n0.000000 6.190844 6.190844\n6.190844 0.000000 6.190844\n6.190844 6.190844 0.000000\nCs K Al I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Al\n0.775193 0.224807 0.224807 I\n0.224807 0.224807 0.775193 I\n0.224807 0.775193 0.775193 I\n0.224807 0.775193 0.224807 I\n0.775193 0.224807 0.775193 I\n0.775193 0.775193 0.224807 I\n",
"nsites": 10,
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"elements": [
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"K",
"Al",
"I"
],
"chemical_system": "Al-Cs-I-K",
"density": 3.825743459639343,
"density_atomic": 0.021072711557824825,
"volume": 474.5473771877615,
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"formula_full": "Cs2 K1 Al1 I6",
"formula_reduced": "Cs2KAlI6",
"formula_anonymous": "ABC2D6",
"energy": -29.482438530000003,
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"updated_at": "2021-11-28T01:38:44.238000Z",
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},
{
"id": "mp-1074148",
"created_at": "2022-09-04T14:48:14.368503Z",
"structure_string": "Mg8 Si14\n1.0\n1.981321 14.834093 0.000000\n-1.981321 14.834093 0.000000\n0.000000 0.240319 6.737189\nMg Si\n8 14\ndirect\n0.903664 0.903664 0.941323 Mg\n0.695213 0.695213 0.660624 Mg\n0.118284 0.118284 0.826002 Mg\n0.269662 0.269662 0.465002 Mg\n0.858015 0.858015 0.459783 Mg\n0.048621 0.048621 0.430720 Mg\n0.153421 0.153421 0.346287 Mg\n0.230459 0.230459 0.968915 Mg\n0.419957 0.419957 0.627815 Si\n0.422354 0.422354 0.261051 Si\n0.968993 0.968993 0.247466 Si\n0.972746 0.972746 0.651312 Si\n0.719186 0.719186 0.272658 Si\n0.659369 0.659369 0.039481 Si\n0.529244 0.529244 0.754402 Si\n0.345287 0.345287 0.140442 Si\n0.788012 0.788012 0.766649 Si\n0.034114 0.034114 0.014665 Si\n0.601788 0.601788 0.546565 Si\n0.341875 0.341875 0.769401 Si\n0.794692 0.794692 0.133529 Si\n0.581688 0.581688 0.172249 Si\n",
"nsites": 22,
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"elements": [
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"density": 2.463960059881682,
"density_atomic": 0.05555179726269331,
"volume": 396.02679092390855,
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"formula_full": "Mg8 Si14",
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"spacegroup": 8
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{
"id": "mp-1667122",
"created_at": "2022-09-04T14:48:14.370040Z",
"structure_string": "Li14 Mn8 Co2 O24\n1.0\n-4.639764 0.240976 4.807842\n5.223350 0.020172 7.017977\n-3.277437 7.598669 0.077547\nLi Mn Co O\n14 8 2 24\ndirect\n0.915187 0.251457 0.335300 Li\n0.415161 0.751353 0.335250 Li\n0.682107 0.995720 0.825432 Li\n0.181911 0.495825 0.825580 Li\n0.414740 0.748989 0.831395 Li\n0.914726 0.249087 0.831401 Li\n0.831333 0.497754 0.158786 Li\n0.331166 0.997739 0.158866 Li\n0.495971 0.506141 0.512689 Li\n0.995846 0.006133 0.512702 Li\n0.746857 0.749904 0.994058 Li\n0.246734 0.249950 0.994056 Li\n0.581037 0.248809 0.674376 Li\n0.081032 0.748790 0.674274 Li\n0.997717 0.000106 0.995281 Mn\n0.329638 0.000872 0.668021 Mn\n0.584644 0.250501 0.164270 Mn\n0.752710 0.751622 0.502775 Mn\n0.497769 0.500038 0.995240 Mn\n0.829813 0.500884 0.667935 Mn\n0.084728 0.750518 0.164229 Mn\n0.252802 0.251743 0.502896 Mn\n0.169310 0.500015 0.336447 Co\n0.669283 0.000034 0.336529 Co\n0.506956 0.484961 0.229399 O\n0.006934 0.984930 0.229440 O\n0.830668 0.514304 0.431381 O\n0.330650 0.014339 0.431533 O\n0.066388 0.751076 0.406193 O\n0.566504 0.251115 0.406222 O\n0.776608 0.747079 0.256802 O\n0.276678 0.247091 0.256858 O\n0.894952 0.236973 0.089500 O\n0.394964 0.736946 0.089476 O\n0.445015 0.761368 0.573972 O\n0.945249 0.261380 0.573953 O\n0.681168 0.984951 0.578620 O\n0.181346 0.485017 0.578586 O\n0.177490 0.514076 0.083125 O\n0.677413 0.014109 0.083204 O\n0.756945 0.738806 0.729544 O\n0.256953 0.238943 0.729610 O\n0.569646 0.264571 0.938917 O\n0.069585 0.764618 0.938922 O\n0.297399 0.005138 0.914658 O\n0.797630 0.505068 0.914621 O\n0.495440 0.494540 0.768806 O\n0.995198 0.994619 0.768872 O\n",
"nsites": 48,
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"elements": [
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],
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"density": 3.9834431374160255,
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"volume": 432.92201207205653,
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"formula_full": "Li14 Mn8 Co2 O24",
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"formula_anonymous": "AB4C7D12",
"energy": -331.69939902,
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{
"id": "mp-973926",
"created_at": "2022-09-04T14:48:14.373890Z",
"structure_string": "K2 Co2 H6 C6 O12\n1.0\n4.549385 5.398297 0.000000\n-4.549385 5.398297 0.000000\n0.000000 0.461507 6.822334\nK Co H C O\n2 2 6 6 12\ndirect\n0.900238 0.099762 0.750000 K\n0.099762 0.900238 0.250000 K\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.677821 0.565946 0.507473 H\n0.623404 0.376596 0.250000 H\n0.565946 0.677821 0.007473 H\n0.434054 0.322179 0.992527 H\n0.376596 0.623404 0.750000 H\n0.322179 0.434054 0.492527 H\n0.745263 0.254737 0.250000 C\n0.737471 0.620488 0.636609 C\n0.620488 0.737471 0.136609 C\n0.379512 0.262529 0.863391 C\n0.262529 0.379512 0.363391 C\n0.254737 0.745263 0.750000 C\n0.881511 0.259660 0.122120 O\n0.833413 0.495502 0.748357 O\n0.801126 0.701995 0.158862 O\n0.740340 0.118489 0.377880 O\n0.701995 0.801126 0.658862 O\n0.504498 0.166587 0.751643 O\n0.495502 0.833413 0.248357 O\n0.298005 0.198874 0.341138 O\n0.259660 0.881511 0.622120 O\n0.198874 0.298005 0.841138 O\n0.166587 0.504498 0.251643 O\n0.118489 0.740340 0.877880 O\n",
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{
"id": "mp-579909",
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"structure_string": "C8\n1.0\n2.457578 -2.744372 0.000000\n2.457578 2.744372 0.000000\n0.000000 0.000000 6.265439\nC\n8\ndirect\n0.500000 0.000000 0.108975 C\n0.125593 0.874407 0.804944 C\n0.125593 0.874407 0.195056 C\n0.000000 0.500000 0.891025 C\n0.000000 0.500000 0.108975 C\n0.500000 0.000000 0.891025 C\n0.874407 0.125593 0.804944 C\n0.874407 0.125593 0.195056 C\n",
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{
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{
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}