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{
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"results": [
{
"id": "mp-1201549",
"created_at": "2022-09-04T14:40:38.714344Z",
"structure_string": "Fe2 Sb12 Pb8 Se28\n1.0\n20.154961 0.000000 0.000000\n0.000000 4.146023 0.000000\n0.000000 0.574606 16.831752\nFe Sb Pb Se\n2 12 8 28\ndirect\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.549354 0.095209 0.102848 Sb\n0.049354 0.904791 0.397152 Sb\n0.450646 0.904791 0.897152 Sb\n0.950646 0.095209 0.602848 Sb\n0.934231 0.934646 0.180962 Sb\n0.434231 0.065354 0.319038 Sb\n0.065769 0.065354 0.819038 Sb\n0.565769 0.934646 0.680962 Sb\n0.660071 0.091266 0.866622 Sb\n0.160071 0.908734 0.633378 Sb\n0.339929 0.908734 0.133378 Sb\n0.839929 0.091266 0.366622 Sb\n0.736525 0.547731 0.064481 Pb\n0.236525 0.452269 0.435519 Pb\n0.263475 0.452269 0.935519 Pb\n0.763475 0.547731 0.564481 Pb\n0.634629 0.527900 0.310229 Pb\n0.134629 0.472100 0.189771 Pb\n0.365371 0.472100 0.689771 Pb\n0.865371 0.527900 0.810229 Pb\n0.662525 0.043631 0.181139 Se\n0.162525 0.956369 0.318861 Se\n0.337475 0.956369 0.818861 Se\n0.837475 0.043631 0.681139 Se\n0.895014 0.486772 0.077968 Se\n0.395014 0.513228 0.422032 Se\n0.104986 0.513228 0.922032 Se\n0.604986 0.486772 0.577968 Se\n0.543265 0.020896 0.407105 Se\n0.043265 0.979104 0.092895 Se\n0.456735 0.979104 0.592895 Se\n0.956735 0.020896 0.907105 Se\n0.773061 0.062930 0.943729 Se\n0.273061 0.937070 0.556271 Se\n0.226939 0.937070 0.056271 Se\n0.726939 0.062930 0.443729 Se\n0.598598 0.554402 0.994470 Se\n0.098598 0.445598 0.505530 Se\n0.401402 0.445598 0.005530 Se\n0.901402 0.554402 0.494470 Se\n0.503353 0.528709 0.215361 Se\n0.003353 0.471291 0.284639 Se\n0.496647 0.471291 0.784639 Se\n0.996647 0.528709 0.715361 Se\n0.797135 0.586861 0.271942 Se\n0.297135 0.413139 0.228058 Se\n0.202865 0.413139 0.728058 Se\n0.702865 0.586861 0.771942 Se\n",
"nsites": 50,
"nelements": 4,
"elements": [
"Fe",
"Sb",
"Pb",
"Se"
],
"chemical_system": "Fe-Pb-Sb-Se",
"density": 6.424036169348272,
"density_atomic": 0.0355489691530094,
"volume": 1406.5105456304698,
"volume_molar": 16.940408972422183,
"formula_full": "Fe2 Sb12 Pb8 Se28",
"formula_reduced": "FeSb6(Pb2Se7)2",
"formula_anonymous": "AB4C6D14",
"energy": -223.24711403,
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"band_gap": 0.2103999999999999,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:03.333000Z",
"spacegroup": 14
},
{
"id": "mp-1200042",
"created_at": "2022-09-04T14:40:54.745779Z",
"structure_string": "Mn2 Ga4 P6 H8 N2 O28\n1.0\n5.089545 6.654554 0.000000\n-5.089545 6.654554 0.000000\n0.000000 2.840895 8.691734\nMn Ga P H N O\n2 4 6 8 2 28\ndirect\n0.227940 0.772060 0.750000 Mn\n0.772060 0.227940 0.250000 Mn\n0.601870 0.754121 0.936753 Ga\n0.245879 0.398130 0.563247 Ga\n0.398130 0.245879 0.063247 Ga\n0.754121 0.601870 0.436753 Ga\n0.505186 0.494814 0.250000 P\n0.494814 0.505186 0.750000 P\n0.664912 0.919474 0.179777 P\n0.080526 0.335088 0.320223 P\n0.335088 0.080526 0.820223 P\n0.919474 0.664912 0.679777 P\n0.271055 0.032834 0.495987 H\n0.967166 0.728945 0.004013 H\n0.728945 0.967166 0.504013 H\n0.032834 0.271055 0.995987 H\n0.417983 0.879438 0.444655 H\n0.120562 0.582017 0.055345 H\n0.582018 0.120562 0.555345 H\n0.879438 0.417983 0.944655 H\n0.863412 0.136588 0.750000 N\n0.136588 0.863412 0.250000 N\n0.476523 0.640027 0.113729 O\n0.359973 0.523477 0.386271 O\n0.523477 0.359973 0.886271 O\n0.640027 0.476523 0.613729 O\n0.203142 0.985086 0.815852 O\n0.014914 0.796858 0.684148 O\n0.796858 0.014914 0.184148 O\n0.985086 0.203142 0.315852 O\n0.462985 0.679954 0.800360 O\n0.320046 0.537015 0.699640 O\n0.537015 0.320046 0.199640 O\n0.679954 0.462985 0.300360 O\n0.316931 0.910477 0.521876 O\n0.089523 0.683069 0.978124 O\n0.683069 0.089523 0.478124 O\n0.910477 0.316931 0.021876 O\n0.737238 0.818469 0.048167 O\n0.181531 0.262762 0.451833 O\n0.262762 0.181531 0.951833 O\n0.818469 0.737238 0.548167 O\n0.510289 0.967668 0.840345 O\n0.032332 0.489711 0.659655 O\n0.489711 0.032332 0.159655 O\n0.967668 0.510289 0.340345 O\n0.794112 0.622407 0.835548 O\n0.377593 0.205888 0.664452 O\n0.205888 0.377593 0.164452 O\n0.622407 0.794112 0.335548 O\n",
"nsites": 50,
"nelements": 6,
"elements": [
"Mn",
"Ga",
"P",
"H",
"N",
"O"
],
"chemical_system": "Ga-H-Mn-N-O-P",
"density": 2.9859029651283686,
"density_atomic": 0.08492502231878181,
"volume": 588.754628904491,
"volume_molar": 7.091126496728819,
"formula_full": "Mn2 Ga4 P6 H8 N2 O28",
"formula_reduced": "MnGa2P3H4NO14",
"formula_anonymous": "ABC2D3E4F14",
"energy": -340.4089563,
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"energy_uncorrected": -317.8369563,
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"updated_at": "2021-11-28T01:34:58.021000Z",
"spacegroup": 15
},
{
"id": "mp-542931",
"created_at": "2022-09-04T14:40:58.090045Z",
"structure_string": "Bi4 B16 O30\n1.0\n22.655786 0.000000 0.000000\n0.000000 4.375679 0.000000\n0.000000 1.627567 6.341543\nBi B O\n4 16 30\ndirect\n0.352605 0.817392 0.337486 Bi\n0.852605 0.182608 0.662514 Bi\n0.217832 0.613390 0.099565 Bi\n0.717832 0.386610 0.900435 Bi\n0.011732 0.444329 0.429391 B\n0.511732 0.555671 0.570609 B\n0.036632 0.471208 0.779181 B\n0.536632 0.528792 0.220819 B\n0.103194 0.687181 0.491499 B\n0.603194 0.312819 0.508501 B\n0.212216 0.856389 0.517835 B\n0.712216 0.143611 0.482165 B\n0.214031 0.280091 0.733834 B\n0.714031 0.719909 0.266166 B\n0.855989 0.428211 0.085781 B\n0.355989 0.571789 0.914219 B\n0.852762 0.851320 0.300764 B\n0.352762 0.148680 0.699236 B\n0.968012 0.397056 0.087384 B\n0.468012 0.602944 0.912616 B\n0.000485 0.355616 0.644608 O\n0.500485 0.644384 0.355392 O\n0.061671 0.613362 0.353357 O\n0.561671 0.386638 0.646643 O\n0.088628 0.626583 0.705486 O\n0.588628 0.373417 0.294514 O\n0.154916 0.812970 0.410721 O\n0.654916 0.187030 0.589279 O\n0.213582 0.170342 0.556199 O\n0.713582 0.829658 0.443801 O\n0.256633 0.834710 0.356064 O\n0.756633 0.165290 0.643936 O\n0.209630 0.110282 0.939349 O\n0.709630 0.889718 0.060651 O\n0.218967 0.605615 0.715751 O\n0.718967 0.394385 0.284249 O\n0.848165 0.176318 0.283371 O\n0.348165 0.823682 0.716629 O\n0.858290 0.682438 0.506380 O\n0.358290 0.317562 0.493620 O\n0.813700 0.399095 0.920688 O\n0.313700 0.600905 0.079312 O\n0.851240 0.741220 0.124107 O\n0.351240 0.258780 0.875893 O\n0.915574 0.398045 0.988714 O\n0.415574 0.601955 0.011286 O\n0.969833 0.359587 0.304836 O\n0.469833 0.640413 0.695164 O\n0.021861 0.434362 0.984704 O\n0.521861 0.565638 0.015296 O\n",
"nsites": 50,
"nelements": 3,
"elements": [
"Bi",
"B",
"O"
],
"chemical_system": "B-Bi-O",
"density": 3.9326848654675683,
"density_atomic": 0.0795335695134508,
"volume": 628.6653586136852,
"volume_molar": 7.571822561014981,
"formula_full": "Bi4 B16 O30",
"formula_reduced": "Bi2B8O15",
"formula_anonymous": "A2B8C15",
"energy": -402.20647094,
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"updated_at": "2021-11-28T01:34:59.757000Z",
"spacegroup": 4
},
{
"id": "mp-675264",
"created_at": "2022-09-04T14:40:53.496225Z",
"structure_string": "Na2 Co16 O32\n1.0\n6.711113 0.000000 0.000000\n1.607799 6.994409 0.000000\n0.649053 2.441215 11.956000\nNa Co O\n2 16 32\ndirect\n0.617079 0.147956 0.090936 Na\n0.382921 0.852044 0.909064 Na\n0.873464 0.281265 0.864055 Co\n0.792017 0.733116 0.632747 Co\n0.649892 0.130101 0.704077 Co\n0.500000 0.500000 0.500000 Co\n0.285477 0.354437 0.816409 Co\n0.296859 0.677188 0.640445 Co\n0.350108 0.869899 0.295923 Co\n0.207983 0.266884 0.367253 Co\n0.110331 0.096336 0.681123 Co\n0.000000 0.500000 0.500000 Co\n0.059925 0.251416 0.121811 Co\n0.126536 0.718735 0.135945 Co\n0.889669 0.903664 0.318877 Co\n0.703141 0.322812 0.359555 Co\n0.714523 0.645563 0.183591 Co\n0.940075 0.748584 0.878189 Co\n0.483533 0.213304 0.318436 O\n0.348349 0.900653 0.122054 O\n0.848051 0.266078 0.711195 O\n0.563178 0.522998 0.108873 O\n0.634183 0.487919 0.869151 O\n0.438601 0.983739 0.702083 O\n0.303679 0.100876 0.069843 O\n0.562370 0.623463 0.324822 O\n0.437630 0.376537 0.675178 O\n0.696321 0.899124 0.930157 O\n0.561399 0.016261 0.297917 O\n0.943550 0.406930 0.379775 O\n0.151949 0.733922 0.288805 O\n0.365817 0.512081 0.130849 O\n0.436822 0.477002 0.891127 O\n0.651651 0.099347 0.877946 O\n0.244588 0.870877 0.498347 O\n0.847043 0.853910 0.170531 O\n0.732421 0.578958 0.538431 O\n0.118796 0.107271 0.278651 O\n0.904035 0.220057 0.019511 O\n0.516467 0.786696 0.681564 O\n0.980312 0.498966 0.144875 O\n0.811118 0.940603 0.477782 O\n0.019688 0.501034 0.855125 O\n0.188882 0.059397 0.522218 O\n0.095965 0.779943 0.980489 O\n0.881204 0.892729 0.721349 O\n0.267579 0.421042 0.461569 O\n0.152957 0.146090 0.829469 O\n0.755412 0.129123 0.501653 O\n0.056450 0.593070 0.620225 O\n",
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"density": 4.44085815412556,
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"volume": 561.2178581632464,
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"formula_full": "Na2 Co16 O32",
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"updated_at": "2021-11-28T01:34:57.083000Z",
"spacegroup": 2
},
{
"id": "mp-27583",
"created_at": "2022-09-04T14:40:55.745676Z",
"structure_string": "Sr4 P12 O34\n1.0\n13.533605 0.000000 0.000000\n0.000000 7.306377 0.000000\n0.000000 1.947253 7.083566\nSr P O\n4 12 34\ndirect\n0.217511 0.185354 0.125398 Sr\n0.717511 0.814646 0.874602 Sr\n0.000385 0.783248 0.175797 Sr\n0.500385 0.216752 0.824203 Sr\n0.249013 0.329561 0.617274 P\n0.749013 0.670439 0.382726 P\n0.035113 0.342598 0.616891 P\n0.535113 0.657402 0.383109 P\n0.936912 0.989782 0.599349 P\n0.436912 0.010218 0.400651 P\n0.757232 0.238513 0.472062 P\n0.257232 0.761487 0.527938 P\n0.728911 0.266165 0.049291 P\n0.228911 0.733835 0.950709 P\n0.950223 0.319515 0.000814 P\n0.450223 0.680485 0.999186 P\n0.311880 0.251253 0.788141 O\n0.811880 0.748747 0.211859 O\n0.238454 0.237453 0.461333 O\n0.738454 0.762547 0.538667 O\n0.140051 0.352613 0.712478 O\n0.640051 0.647387 0.287522 O\n0.023108 0.480978 0.432438 O\n0.523108 0.519022 0.567562 O\n0.030650 0.127643 0.611183 O\n0.530650 0.872357 0.388817 O\n0.968524 0.861797 0.484836 O\n0.468524 0.138203 0.515164 O\n0.895007 0.920371 0.794370 O\n0.395007 0.079629 0.205630 O\n0.863634 0.153094 0.467303 O\n0.363634 0.846906 0.532697 O\n0.457062 0.632097 0.232714 O\n0.957062 0.367903 0.767286 O\n0.525271 0.832060 0.917326 O\n0.025271 0.167940 0.082674 O\n0.448020 0.495176 0.952936 O\n0.948020 0.504824 0.047064 O\n0.343879 0.788116 0.964499 O\n0.843879 0.211884 0.035501 O\n0.167860 0.891192 0.988251 O\n0.667860 0.108808 0.011749 O\n0.206916 0.534103 0.055245 O\n0.706916 0.465897 0.944755 O\n0.212195 0.753116 0.725506 O\n0.712195 0.246884 0.274494 O\n0.279471 0.550278 0.524099 O\n0.779471 0.449722 0.475901 O\n0.192918 0.861356 0.370509 O\n0.692918 0.138644 0.629491 O\n",
"nsites": 50,
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"elements": [
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"volume": 700.4344835755084,
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"formula_full": "Sr4 P12 O34",
"formula_reduced": "Sr2P6O17",
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"energy": -382.50866091,
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"updated_at": "2021-11-28T01:34:57.570000Z",
"spacegroup": 4
},
{
"id": "mp-774778",
"created_at": "2022-09-04T14:39:10.977017Z",
"structure_string": "Na10 Ni4 P4 C4 O28\n1.0\n8.406901 0.000000 0.000000\n-1.944395 8.190001 0.000000\n-3.104442 -3.867692 8.891561\nNa Ni P C O\n10 4 4 4 28\ndirect\n0.485799 0.973892 0.730891 Na\n0.725457 0.737718 0.730478 Na\n0.774105 0.750790 0.271055 Na\n0.056136 0.796537 0.084753 Na\n0.568556 0.309219 0.085542 Na\n0.941516 0.201346 0.921106 Na\n0.240743 0.252197 0.732673 Na\n0.004128 0.491438 0.732025 Na\n0.263148 0.256827 0.270542 Na\n0.509823 0.013997 0.264558 Na\n0.062185 0.814279 0.653504 Ni\n0.429652 0.684354 0.344546 Ni\n0.563327 0.311876 0.653054 Ni\n0.937528 0.192190 0.344820 Ni\n0.194741 0.945914 0.421742 P\n0.690939 0.441039 0.419904 P\n0.300998 0.554000 0.576085 P\n0.808105 0.056853 0.581672 P\n0.237184 0.987443 0.936121 C\n0.263967 0.513030 0.067117 C\n0.733471 0.488034 0.931707 C\n0.766823 0.012502 0.065428 C\n0.683032 0.932126 0.923475 O\n0.915169 0.978670 0.682245 O\n0.837471 0.588067 0.566327 O\n0.433582 0.684464 0.538566 O\n0.065711 0.823123 0.459671 O\n0.659843 0.906595 0.430985 O\n0.278688 0.838512 0.322564 O\n0.579859 0.521257 0.318702 O\n0.758269 0.323493 0.318234 O\n0.717784 0.964521 0.160772 O\n0.213679 0.458448 0.160236 O\n0.403594 0.658624 0.131822 O\n0.910338 0.153229 0.122971 O\n0.811632 0.573141 0.073360 O\n0.180351 0.429916 0.924821 O\n0.094649 0.844618 0.876665 O\n0.592485 0.341163 0.870134 O\n0.789890 0.536802 0.838328 O\n0.290328 0.041181 0.843875 O\n0.224832 0.665443 0.673207 O\n0.414082 0.478552 0.674575 O\n0.727368 0.162226 0.679797 O\n0.342403 0.091902 0.569800 O\n0.935661 0.185681 0.545044 O\n0.558716 0.314394 0.456698 O\n0.157389 0.406374 0.430205 O\n0.088658 0.021915 0.318604 O\n0.319262 0.073297 0.079321 O\n",
"nsites": 50,
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"elements": [
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"volume": 612.2064491320286,
"volume_molar": 7.373586821705714,
"formula_full": "Na10 Ni4 P4 C4 O28",
"formula_reduced": "Na5Ni2P2(CO7)2",
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},
{
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