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{
"count": 146323,
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"results": [
{
"id": "mp-766411",
"created_at": "2022-09-04T14:40:37.064840Z",
"structure_string": "H32 Pd2 C8 S8 N16 Cl4\n1.0\n5.686014 8.569181 0.000000\n-5.686014 8.569181 0.000000\n0.000000 0.367144 8.960510\nH Pd C S N Cl\n32 2 8 8 16 4\ndirect\n0.938607 0.670591 0.634883 H\n0.670591 0.938607 0.134883 H\n0.613696 0.868649 0.829941 H\n0.793242 0.658270 0.731166 H\n0.868649 0.613696 0.329941 H\n0.658270 0.793242 0.231166 H\n0.976471 0.351966 0.679652 H\n0.351966 0.976471 0.179652 H\n0.600657 0.591817 0.550831 H\n0.518809 0.668945 0.720453 H\n0.591817 0.600657 0.050831 H\n0.668945 0.518809 0.220453 H\n0.296894 0.844032 0.724814 H\n0.211564 0.913495 0.555083 H\n0.844032 0.296894 0.224814 H\n0.913495 0.211564 0.055083 H\n0.086505 0.788436 0.944917 H\n0.155968 0.703106 0.775186 H\n0.788436 0.086505 0.444917 H\n0.703106 0.155968 0.275186 H\n0.331055 0.481191 0.779547 H\n0.408183 0.399343 0.949169 H\n0.481191 0.331055 0.279547 H\n0.399343 0.408183 0.449169 H\n0.648034 0.023529 0.820348 H\n0.023529 0.648034 0.320348 H\n0.341730 0.206758 0.768834 H\n0.131351 0.386304 0.670059 H\n0.206758 0.341730 0.268834 H\n0.386304 0.131351 0.170059 H\n0.329409 0.061393 0.865117 H\n0.061393 0.329409 0.365117 H\n0.823086 0.176914 0.750000 Pd\n0.176914 0.823086 0.250000 Pd\n0.797790 0.857472 0.717452 C\n0.857472 0.797790 0.217452 C\n0.405039 0.754096 0.533613 C\n0.754096 0.405039 0.033613 C\n0.245904 0.594961 0.966387 C\n0.594961 0.245904 0.466387 C\n0.142528 0.202210 0.782548 C\n0.202210 0.142528 0.282548 C\n0.904322 0.945908 0.655819 S\n0.945908 0.904322 0.155819 S\n0.746042 0.410428 0.840337 S\n0.410428 0.746042 0.340337 S\n0.589572 0.253958 0.659663 S\n0.253958 0.589572 0.159663 S\n0.054093 0.095678 0.844181 S\n0.095678 0.054092 0.344181 S\n0.677747 0.920401 0.793406 N\n0.920401 0.677747 0.293406 N\n0.842479 0.720311 0.687102 N\n0.720311 0.842479 0.187102 N\n0.517296 0.665629 0.606546 N\n0.665629 0.517296 0.106546 N\n0.295698 0.843119 0.610717 N\n0.843119 0.295698 0.110717 N\n0.156881 0.704302 0.889283 N\n0.704302 0.156881 0.389283 N\n0.334371 0.482704 0.893454 N\n0.482704 0.334371 0.393454 N\n0.279689 0.157521 0.812898 N\n0.157521 0.279689 0.312898 N\n0.079599 0.322253 0.706594 N\n0.322253 0.079599 0.206594 N\n0.449189 0.815895 0.942073 Cl\n0.815895 0.449189 0.442073 Cl\n0.184105 0.550811 0.557927 Cl\n0.550811 0.184105 0.057927 Cl\n",
"nsites": 70,
"nelements": 6,
"elements": [
"H",
"Pd",
"C",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-Pd-S",
"density": 1.832501895596589,
"density_atomic": 0.08016560503094546,
"volume": 873.1924367436466,
"volume_molar": 7.512125378053766,
"formula_full": "H32 Pd2 C8 S8 N16 Cl4",
"formula_reduced": "H16PdC4S4(N4Cl)2",
"formula_anonymous": "AB2C4D4E8F16",
"energy": -399.83235693,
"energy_per_atom": -5.711890813285715,
"energy_above_hull": null,
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"energy_uncorrected": -387.57635693,
"band_gap": 2.0412,
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"is_magnetic": false,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.130000Z",
"spacegroup": 15
},
{
"id": "mp-1234357",
"created_at": "2022-09-04T14:40:29.662865Z",
"structure_string": "K2 Mg1 Fe4 P6 O16 F12\n1.0\n7.202170 0.048066 -2.627119\n-0.605173 7.580094 -1.545743\n0.032664 -0.013489 10.903552\nK Mg Fe P O F\n2 1 4 6 16 12\ndirect\n0.827474 0.078375 0.812617 K\n0.233445 0.929337 0.179021 K\n0.383382 0.922290 0.558578 Mg\n0.653956 0.314233 0.324259 Fe\n0.329885 0.652091 0.679053 Fe\n0.499181 0.509076 0.008178 Fe\n0.982837 0.006449 0.494416 Fe\n0.664416 0.729594 0.509429 P\n0.356924 0.255527 0.484059 P\n0.305866 0.108779 0.811044 P\n0.693544 0.913266 0.177868 P\n0.066281 0.590489 0.854295 P\n0.925842 0.412769 0.162463 P\n0.701504 0.557660 0.436183 O\n0.297283 0.413687 0.556887 O\n0.815497 0.877188 0.562544 O\n0.228727 0.085594 0.447989 O\n0.587434 0.074895 0.207671 O\n0.413050 0.963846 0.754635 O\n0.437813 0.268935 0.893295 O\n0.553948 0.751886 0.119636 O\n0.872425 0.893537 0.286626 O\n0.123808 0.139913 0.709369 O\n0.884448 0.350000 0.270618 O\n0.098722 0.638547 0.738751 O\n0.778407 0.471595 0.051648 O\n0.219277 0.545596 0.969797 O\n0.423659 0.272558 0.371308 O\n0.562298 0.729414 0.608154 O\n0.822638 0.223116 0.468477 F\n0.164552 0.776148 0.520336 F\n0.505083 0.414043 0.166706 F\n0.500992 0.605524 0.856360 F\n0.757058 0.945223 0.057285 F\n0.246771 0.029003 0.918771 F\n0.901398 0.444928 0.805635 F\n0.093833 0.554451 0.223777 F\n0.538366 0.187755 0.596341 F\n0.493448 0.812901 0.396711 F\n0.023736 0.260765 0.094063 F\n0.968294 0.747351 0.917646 F\n",
"nsites": 41,
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"elements": [
"K",
"Mg",
"Fe",
"P",
"O",
"F"
],
"chemical_system": "F-Fe-K-Mg-O-P",
"density": 2.773901505652667,
"density_atomic": 0.06878587882007116,
"volume": 596.0525721746908,
"volume_molar": 8.75490851218548,
"formula_full": "K2 Mg1 Fe4 P6 O16 F12",
"formula_reduced": "K2MgFe4P6(O4F3)4",
"formula_anonymous": "AB2C4D6E12F16",
"energy": -282.10554344,
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"updated_at": "2021-11-28T01:34:55.211000Z",
"spacegroup": 1
},
{
"id": "mp-758866",
"created_at": "2022-09-04T14:40:27.265525Z",
"structure_string": "Na4 Li8 Ni4 C8 S2 O32\n1.0\n0.000000 6.881215 6.920033\n6.595784 0.000000 6.920033\n6.595784 6.881215 0.000000\nNa Li Ni C S O\n4 8 4 8 2 32\ndirect\n0.525842 0.525842 0.974158 Na\n0.275842 0.275842 0.724158 Na\n0.974158 0.974158 0.525842 Na\n0.724158 0.724158 0.275842 Na\n0.453461 0.810852 0.136475 Li\n0.650789 0.113525 0.439148 Li\n0.136475 0.599211 0.453461 Li\n0.439148 0.796539 0.650789 Li\n0.810852 0.453461 0.599211 Li\n0.113525 0.650789 0.796539 Li\n0.599211 0.136475 0.810852 Li\n0.796539 0.439148 0.113525 Li\n0.125000 0.625000 0.125000 Ni\n0.125000 0.125000 0.625000 Ni\n0.625000 0.125000 0.125000 Ni\n0.125000 0.125000 0.125000 Ni\n0.284191 0.898854 0.904491 C\n0.337536 0.345509 0.351146 C\n0.898854 0.284191 0.912464 C\n0.904491 0.912464 0.284191 C\n0.345509 0.337536 0.965809 C\n0.351146 0.965809 0.337536 C\n0.912464 0.904491 0.898854 C\n0.965809 0.351146 0.345509 C\n0.500000 0.500000 0.500000 S\n0.750000 0.750000 0.750000 S\n0.282067 0.920015 0.029194 O\n0.481277 0.220806 0.329985 O\n0.314382 0.487733 0.231265 O\n0.283380 0.018735 0.762267 O\n0.296901 0.752046 0.915190 O\n0.560726 0.565895 0.564264 O\n0.487733 0.314382 0.966620 O\n0.214137 0.334810 0.497954 O\n0.940885 0.685736 0.684105 O\n0.018735 0.283380 0.935618 O\n0.915190 0.035863 0.296901 O\n0.497954 0.953099 0.214137 O\n0.029194 0.768723 0.282067 O\n0.329985 0.967933 0.481277 O\n0.565895 0.560726 0.309115 O\n0.564264 0.309115 0.560726 O\n0.685736 0.940885 0.689274 O\n0.684105 0.689274 0.940885 O\n0.920015 0.282067 0.768723 O\n0.220806 0.481277 0.967933 O\n0.752046 0.296901 0.035863 O\n0.334810 0.214137 0.953099 O\n0.231265 0.966620 0.314382 O\n0.309115 0.564264 0.565895 O\n0.035863 0.915190 0.752046 O\n0.762267 0.935618 0.283380 O\n0.689274 0.684105 0.685736 O\n0.953099 0.497954 0.334810 O\n0.966620 0.231265 0.487733 O\n0.935618 0.762267 0.018735 O\n0.768723 0.029194 0.920015 O\n0.967933 0.329985 0.220806 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Na",
"Li",
"Ni",
"C",
"S",
"O"
],
"chemical_system": "C-Li-Na-Ni-O-S",
"density": 2.7874577284119737,
"density_atomic": 0.09233328354838029,
"volume": 628.159183460745,
"volume_molar": 6.522177624978053,
"formula_full": "Na4 Li8 Ni4 C8 S2 O32",
"formula_reduced": "Na2Li4Ni2C4SO16",
"formula_anonymous": "AB2C2D4E4F16",
"energy": -398.97220548,
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"updated_at": "2021-11-28T01:34:58.219000Z",
"spacegroup": 70
},
{
"id": "mp-1200994",
"created_at": "2022-09-04T14:40:29.716706Z",
"structure_string": "Co2 H16 C4 N8 Cl4 O8\n1.0\n8.054137 0.000000 0.000000\n0.000000 7.410041 0.000000\n0.000000 3.927241 8.439832\nCo H C N Cl O\n2 16 4 8 4 8\ndirect\n0.000000 0.000000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.312188 0.042453 0.897718 H\n0.812188 0.957547 0.602282 H\n0.687812 0.957547 0.102282 H\n0.187812 0.042453 0.397718 H\n0.308433 0.097627 0.046950 H\n0.808433 0.902373 0.453050 H\n0.691567 0.902373 0.953050 H\n0.191567 0.097627 0.546950 H\n0.398322 0.534291 0.264995 H\n0.898322 0.465709 0.235005 H\n0.601678 0.465709 0.735005 H\n0.101678 0.534291 0.764995 H\n0.298726 0.758995 0.231515 H\n0.798726 0.241005 0.268485 H\n0.701274 0.241005 0.768485 H\n0.201274 0.758995 0.731515 H\n0.195872 0.597067 0.121252 C\n0.695872 0.402933 0.378748 C\n0.804128 0.402933 0.878748 C\n0.304128 0.597067 0.621252 C\n0.312684 0.639741 0.204581 N\n0.812684 0.360259 0.295419 N\n0.687316 0.360259 0.795419 N\n0.187316 0.639741 0.704581 N\n0.214027 0.426328 0.097579 N\n0.714027 0.573672 0.402421 N\n0.785973 0.573672 0.902421 N\n0.285973 0.426328 0.597579 N\n0.016511 0.942924 0.273212 Cl\n0.516511 0.057076 0.226788 Cl\n0.983489 0.057076 0.726788 Cl\n0.483489 0.942924 0.773212 Cl\n0.239965 0.086472 0.963305 O\n0.739965 0.913528 0.536695 O\n0.760035 0.913528 0.036695 O\n0.260035 0.086472 0.463305 O\n0.066074 0.698741 0.060955 O\n0.566074 0.301259 0.439045 O\n0.933926 0.301259 0.939045 O\n0.433926 0.698741 0.560955 O\n",
"nsites": 42,
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"elements": [
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"O"
],
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"density": 1.8589832611152053,
"density_atomic": 0.08338268294428003,
"volume": 503.701710198822,
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"formula_full": "Co2 H16 C4 N8 Cl4 O8",
"formula_reduced": "CoH8C2N4(ClO2)2",
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"energy": -242.91350824,
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"updated_at": "2021-11-28T01:34:48.633000Z",
"spacegroup": 14
},
{
"id": "mp-760167",
"created_at": "2022-09-04T14:40:37.098601Z",
"structure_string": "Li6 V3 Cr3 P6 H6 O30\n1.0\n5.413423 0.000000 0.000000\n-2.069070 7.066395 0.000000\n-1.208232 -1.277995 14.207792\nLi V Cr P H O\n6 3 3 6 6 30\ndirect\n0.684737 0.259710 0.082007 Li\n0.648780 0.073614 0.251149 Li\n0.351220 0.926386 0.748851 Li\n0.315263 0.740290 0.917993 Li\n0.017985 0.592565 0.415584 Li\n0.982015 0.407435 0.584416 Li\n0.833128 0.833163 0.833389 V\n0.500000 0.000000 0.500000 V\n0.166872 0.166837 0.166611 V\n0.833744 0.333460 0.833277 Cr\n0.500000 0.500000 0.500000 Cr\n0.166256 0.666540 0.166723 Cr\n0.635445 0.507928 0.274498 P\n0.696968 0.825232 0.059707 P\n0.303032 0.174768 0.940293 P\n0.364555 0.492072 0.725502 P\n0.967865 0.839365 0.607489 P\n0.032135 0.160635 0.392511 P\n0.771974 0.053994 0.713254 H\n0.562159 0.282798 0.619983 H\n0.228026 0.946006 0.286746 H\n0.437841 0.717202 0.380017 H\n0.104742 0.387185 0.046474 H\n0.895258 0.612815 0.953526 H\n0.702484 0.883102 0.957539 O\n0.788630 0.008998 0.129504 O\n0.796713 0.972645 0.591632 O\n0.742539 0.056499 0.398910 O\n0.732555 0.056787 0.779670 O\n0.592572 0.277237 0.934682 O\n0.544701 0.324294 0.204458 O\n0.628368 0.449287 0.376720 O\n0.603303 0.280499 0.553855 O\n0.211370 0.991002 0.870496 O\n0.297516 0.116898 0.042461 O\n0.267445 0.943213 0.220330 O\n0.538798 0.360566 0.742322 O\n0.461202 0.639434 0.257678 O\n0.257461 0.943501 0.601090 O\n0.407428 0.722763 0.065318 O\n0.203287 0.027355 0.408368 O\n0.128087 0.306071 0.924180 O\n0.396697 0.719501 0.446145 O\n0.371632 0.550713 0.623280 O\n0.455299 0.675706 0.795542 O\n0.065931 0.390069 0.112931 O\n0.036104 0.217885 0.290414 O\n0.123379 0.343131 0.462791 O\n0.074990 0.389941 0.731353 O\n0.934069 0.609931 0.887069 O\n0.925010 0.610059 0.268647 O\n0.871913 0.693929 0.075820 O\n0.876621 0.656869 0.537209 O\n0.963896 0.782115 0.709586 O\n",
"nsites": 54,
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"elements": [
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"V",
"Cr",
"P",
"H",
"O"
],
"chemical_system": "Cr-H-Li-O-P-V",
"density": 3.1235191161653457,
"density_atomic": 0.09935673131006832,
"volume": 543.4961405028419,
"volume_molar": 6.061130112268242,
"formula_full": "Li6 V3 Cr3 P6 H6 O30",
"formula_reduced": "Li2VCrP2(HO5)2",
"formula_anonymous": "ABC2D2E2F10",
"energy": -402.07764401,
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"updated_at": "2021-11-28T01:35:07.119000Z",
"spacegroup": 2
},
{
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{
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]
}