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{
"id": "mp-1199428",
"created_at": "2022-09-04T14:48:11.728915Z",
"structure_string": "K12 In6 H24 N32 O108\n1.0\n-8.488882 -8.488882 8.488882\n-8.488882 8.488882 -8.488882\n8.488882 -8.488882 -8.488882\nK In H N O\n12 6 24 32 108\ndirect\n0.003229 0.750000 0.253229 K\n0.496771 0.250000 0.246771 K\n0.753229 0.250000 0.503229 K\n0.746771 0.750000 0.996771 K\n0.750000 0.253229 0.003229 K\n0.250000 0.246771 0.496771 K\n0.250000 0.503229 0.753229 K\n0.750000 0.996771 0.746771 K\n0.253229 0.003229 0.750000 K\n0.246771 0.496771 0.250000 K\n0.503229 0.753229 0.250000 K\n0.996771 0.746771 0.750000 K\n0.375000 0.750000 0.625000 In\n0.125000 0.250000 0.875000 In\n0.750000 0.625000 0.375000 In\n0.250000 0.875000 0.125000 In\n0.625000 0.375000 0.750000 In\n0.875000 0.125000 0.250000 In\n0.293764 0.029813 0.332770 H\n0.802956 0.470187 0.263951 H\n0.697044 0.460994 0.167230 H\n0.206236 0.039006 0.236049 H\n0.832770 0.529813 0.793764 H\n0.763951 0.970187 0.302956 H\n0.667230 0.960994 0.197044 H\n0.736049 0.539006 0.706236 H\n0.029813 0.332770 0.293764 H\n0.470187 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0.500960 N\n0.315640 0.999272 0.999040 N\n0.000728 0.999768 0.816369 N\n0.183399 0.684360 0.683631 N\n0.316601 0.500232 0.000960 N\n0.499272 0.815640 0.499040 N\n0.335064 -0.000000 0.500000 N\n-0.000000 0.500000 0.335064 N\n0.500000 0.335064 -0.000000 N\n0.164936 0.164936 0.164936 N\n0.000000 0.500000 0.835064 N\n0.835064 0.000000 0.500000 N\n0.500000 0.835064 0.000000 N\n0.664936 0.664936 0.664936 N\n0.411390 0.271374 0.411708 O\n0.640335 0.228626 0.140016 O\n0.859665 0.499682 0.088292 O\n0.088610 0.000318 0.359984 O\n0.911708 0.771374 0.911390 O\n0.640016 0.728626 0.140335 O\n0.588292 0.999682 0.359665 O\n0.859984 0.500318 0.588610 O\n0.271374 0.411708 0.411390 O\n0.228626 0.140016 0.640335 O\n0.499682 0.088292 0.859665 O\n0.000318 0.359984 0.088610 O\n0.771374 0.911390 0.911708 O\n0.728626 0.140335 0.640016 O\n0.999682 0.359665 0.588292 O\n0.500318 0.588610 0.859984 O\n0.411708 0.411390 0.271374 O\n0.140016 0.640335 0.228626 O\n0.088292 0.859665 0.499682 O\n0.359984 0.088610 0.000318 O\n0.911390 0.911708 0.771374 O\n0.140335 0.640016 0.728626 O\n0.359665 0.588292 0.999682 O\n0.588610 0.859984 0.500318 O\n0.156177 0.753130 0.161910 O\n0.908779 0.746870 0.403047 O\n0.591221 0.494268 0.338090 O\n0.343823 0.005732 0.096953 O\n0.661910 0.253130 0.656177 O\n0.903047 0.246870 0.408779 O\n0.838090 0.994268 0.091221 O\n0.596953 0.505732 0.843823 O\n0.753130 0.161910 0.156177 O\n0.746870 0.403047 0.908779 O\n0.494268 0.338090 0.591221 O\n0.005732 0.096953 0.343823 O\n0.253130 0.656177 0.661910 O\n0.246870 0.408779 0.903047 O\n0.994268 0.091221 0.838090 O\n0.505732 0.843823 0.596953 O\n0.161910 0.156177 0.753130 O\n0.403047 0.908779 0.746870 O\n0.338090 0.591221 0.494268 O\n0.096953 0.343823 0.005732 O\n0.656177 0.661910 0.253130 O\n0.408779 0.903047 0.246870 O\n0.091221 0.838090 0.994268 O\n0.843823 0.596953 0.505732 O\n0.495727 0.088169 0.337785 O\n0.749616 0.411831 0.407558 O\n0.750384 0.657942 0.162215 O\n0.004273 0.842058 0.092442 O\n0.837785 0.588169 0.995727 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O\n0.878369 0.101797 0.526215 O\n0.621631 0.647846 0.723429 O\n0.473785 0.352154 0.075582 O\n0.276571 0.898203 0.424418 O\n0.026215 0.601797 0.378369 O\n0.223429 0.147846 0.121631 O\n0.852154 0.973785 0.575582 O\n0.398203 0.776571 0.924418 O\n0.101797 0.526215 0.878369 O\n0.647846 0.723429 0.621631 O\n0.248944 0.750000 0.498944 O\n0.251056 0.250000 0.001056 O\n0.998944 0.250000 0.748944 O\n0.501056 0.750000 0.751056 O\n0.750000 0.498944 0.248944 O\n0.250000 0.001056 0.251056 O\n0.250000 0.748944 0.998944 O\n0.750000 0.751056 0.501056 O\n0.498944 0.248944 0.750000 O\n0.001056 0.251056 0.250000 O\n0.748944 0.998944 0.250000 O\n0.751056 0.501056 0.750000 O\n",
"nsites": 182,
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"elements": [
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],
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"volume_molar": 8.096382095990872,
"formula_full": "K12 In6 H24 N32 O108",
"formula_reduced": "K6In3H12(N8O27)2",
"formula_anonymous": "A3B6C12D16E54",
"energy": -1128.3283260199998,
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"updated_at": "2021-11-28T01:38:27.002000Z",
"spacegroup": 220
},
{
"id": "mp-1201928",
"created_at": "2022-09-04T14:48:23.646978Z",
"structure_string": "Fe4 H12 C15 O31\n1.0\n-5.968216 5.968216 5.968216\n5.968216 -5.968216 5.968216\n5.968216 5.968216 -5.968216\nFe H C O\n4 12 15 31\ndirect\n0.000000 0.000000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.000000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.679146 0.786932 0.466077 H\n0.679146 0.213068 0.892214 H\n0.320854 0.786932 0.107786 H\n0.320854 0.213068 0.533923 H\n0.786932 0.466077 0.679146 H\n0.213068 0.892214 0.679146 H\n0.786932 0.107786 0.320854 H\n0.213068 0.533923 0.320854 H\n0.466077 0.679146 0.786932 H\n0.892214 0.679146 0.213068 H\n0.107786 0.320854 0.786932 H\n0.533923 0.320854 0.213068 H\n0.756903 0.737289 0.494192 C\n0.756903 0.262711 0.019614 C\n0.243097 0.737289 0.980386 C\n0.243097 0.262711 0.505808 C\n0.737289 0.494192 0.756903 C\n0.262711 0.019614 0.756903 C\n0.737289 0.980386 0.243097 C\n0.262711 0.505808 0.243097 C\n0.494192 0.756903 0.737289 C\n0.019614 0.756903 0.262711 C\n0.980386 0.243097 0.737289 C\n0.505808 0.243097 0.262711 C\n0.500000 0.000000 0.500000 C\n0.000000 0.500000 0.500000 C\n0.500000 0.500000 0.000000 C\n0.893770 0.802619 0.510269 O\n0.707650 0.197381 0.091151 O\n0.106230 0.616499 0.908849 O\n0.292350 0.383501 0.489731 O\n0.802619 0.510269 0.893770 O\n0.197381 0.091151 0.707650 O\n0.616499 0.908849 0.106230 O\n0.383501 0.489731 0.292350 O\n0.510269 0.893770 0.802619 O\n0.091151 0.707650 0.197381 O\n0.908849 0.106230 0.616499 O\n0.489731 0.292350 0.383501 O\n0.106230 0.197381 0.489731 O\n0.292350 0.802619 0.908849 O\n0.893770 0.383501 0.091151 O\n0.707650 0.616499 0.510269 O\n0.197381 0.489731 0.106230 O\n0.802619 0.908849 0.292350 O\n0.383501 0.091151 0.893770 O\n0.616499 0.510269 0.707650 O\n0.489731 0.106230 0.197381 O\n0.908849 0.292350 0.802619 O\n0.091151 0.893770 0.383501 O\n0.510269 0.707650 0.616499 O\n0.500000 0.901413 0.401413 O\n0.500000 0.098587 0.598587 O\n0.901413 0.401413 0.500000 O\n0.098587 0.598587 0.500000 O\n0.401413 0.500000 0.901413 O\n0.598587 0.500000 0.098587 O\n0.000000 0.000000 0.000000 O\n",
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"formula_full": "Fe4 H12 C15 O31",
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"updated_at": "2021-11-28T01:39:27.429000Z",
"spacegroup": 204
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{
"id": "mp-1193021",
"created_at": "2022-09-04T14:48:16.176158Z",
"structure_string": "Cs12 Sn4 Te12\n1.0\n7.395355 8.962940 0.000000\n-7.395355 8.962940 0.000000\n0.000000 1.146431 10.489482\nCs Sn Te\n12 4 12\ndirect\n0.603950 0.396050 0.250000 Cs\n0.396050 0.603950 0.750000 Cs\n0.914245 0.085755 0.250000 Cs\n0.085755 0.914245 0.750000 Cs\n0.786189 0.403134 0.863805 Cs\n0.596866 0.213811 0.636195 Cs\n0.213811 0.596866 0.136195 Cs\n0.403134 0.786189 0.363805 Cs\n0.754883 0.807770 0.685575 Cs\n0.192230 0.245117 0.814425 Cs\n0.245117 0.192230 0.314425 Cs\n0.807770 0.754883 0.185575 Cs\n0.917233 0.434393 0.454790 Sn\n0.565607 0.082767 0.045210 Sn\n0.082767 0.565607 0.545210 Sn\n0.434393 0.917233 0.954790 Sn\n0.047332 0.581116 0.809148 Te\n0.418884 0.952668 0.690852 Te\n0.952668 0.418884 0.190852 Te\n0.581116 0.047332 0.309148 Te\n0.050231 0.789231 0.423191 Te\n0.210769 0.949769 0.076809 Te\n0.949769 0.210769 0.576809 Te\n0.789231 0.050231 0.923191 Te\n0.687955 0.549092 0.522751 Te\n0.450908 0.312045 0.977249 Te\n0.312045 0.450908 0.477249 Te\n0.549092 0.687955 0.022751 Te\n",
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"formula_full": "Cs12 Sn4 Te12",
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"updated_at": "2021-11-28T01:40:06.722000Z",
"spacegroup": 15
},
{
"id": "mp-1176736",
"created_at": "2022-09-04T14:48:16.181312Z",
"structure_string": "Li4 Fe8 O4 F12\n1.0\n0.006324 4.366123 4.368255\n4.456597 -8.828263 4.471116\n4.373181 4.372438 -0.000009\nLi Fe O F\n4 8 4 12\ndirect\n0.510057 0.530005 0.509994 Li\n0.010068 0.030042 0.010005 Li\n0.364944 0.094987 0.365005 Li\n0.864928 0.594950 0.864990 Li\n0.937507 0.312495 0.437489 Fe\n0.937487 0.312497 0.937510 Fe\n0.937496 0.812495 0.437507 Fe\n0.687139 0.062413 0.687642 Fe\n0.187859 0.562570 0.187352 Fe\n0.437511 0.812499 0.937500 Fe\n0.437495 0.812498 0.437494 Fe\n0.437503 0.312497 0.937496 Fe\n0.576090 0.726537 0.575247 O\n0.076410 0.226630 0.075131 O\n0.298912 0.898469 0.299755 O\n0.798598 0.398371 0.799865 O\n0.554123 0.675167 0.060535 F\n0.053953 0.175119 0.560599 F\n0.814660 0.950540 0.321143 F\n0.314557 0.450533 0.821162 F\n0.560435 0.174432 0.560260 F\n0.060338 0.674418 0.060325 F\n0.320864 0.949841 0.814456 F\n0.821032 0.449885 0.314389 F\n0.814696 0.950589 0.814709 F\n0.314591 0.450589 0.314765 F\n0.560421 0.174467 0.053826 F\n0.060327 0.674464 0.553849 F\n",
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"elements": [
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"O",
"F"
],
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"volume": 339.01581602320147,
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"formula_full": "Li4 Fe8 O4 F12",
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"formula_anonymous": "ABC2D3",
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"spacegroup": 166
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{
"id": "mp-776611",
"created_at": "2022-09-04T14:48:23.658086Z",
"structure_string": "Li4 Mn2 Nb1 Ni3 P6 O24\n1.0\n8.548657 0.000000 0.000000\n4.011861 7.652860 0.000000\n4.001941 2.479845 7.259313\nLi Mn Nb Ni P O\n4 2 1 3 6 24\ndirect\n0.256368 0.645513 0.850345 Li\n0.694814 0.356315 0.159734 Li\n0.359252 0.157027 0.694845 Li\n0.158112 0.690958 0.359883 Li\n0.985271 0.003035 0.999922 Mn\n0.513322 0.500648 0.496138 Mn\n0.146687 0.148611 0.152174 Nb\n0.857477 0.852975 0.851169 Ni\n0.643600 0.649037 0.646176 Ni\n0.352932 0.347226 0.350164 Ni\n0.946913 0.558513 0.255227 P\n0.559199 0.250932 0.947764 P\n0.252016 0.949322 0.558926 P\n0.748076 0.043459 0.460338 P\n0.451226 0.746149 0.042588 P\n0.053408 0.462132 0.750350 P\n0.884549 0.505926 0.705098 O\n0.691066 0.891020 0.484392 O\n0.942231 0.738996 0.089425 O\n0.450754 0.696440 0.895086 O\n0.990929 0.394114 0.191565 O\n0.758258 0.567669 0.407162 O\n0.746882 0.098845 0.919100 O\n0.542641 0.416325 0.768657 O\n0.823284 0.008606 0.603844 O\n0.402333 0.756876 0.568883 O\n0.896029 0.084571 0.254873 O\n0.609796 0.810944 0.989079 O\n0.395480 0.179938 0.999136 O\n0.101242 0.923189 0.750588 O\n0.588440 0.237734 0.442417 O\n0.183669 0.993140 0.399001 O\n0.444484 0.584158 0.233998 O\n0.249963 0.896751 0.091529 O\n0.243021 0.437535 0.587276 O\n0.046111 0.601313 0.816710 O\n0.529129 0.307112 0.105475 O\n0.083127 0.257825 0.900275 O\n0.312879 0.105118 0.525495 O\n0.105028 0.521004 0.318192 O\n",
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"formula_full": "Li4 Mn2 Nb1 Ni3 P6 O24",
"formula_reduced": "Li4Mn2NbNi3(PO4)6",
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"structure_string": "Fe3 H28 S4 O30\n1.0\n-6.423125 0.000000 0.000000\n1.162438 6.436397 0.000000\n-0.074252 -1.298495 -15.607025\nFe H S O\n3 28 4 30\ndirect\n0.000000 0.000000 0.000000 Fe\n0.594155 0.339227 0.679695 Fe\n0.405845 0.660773 0.320305 Fe\n0.799476 0.340551 0.988962 H\n0.200524 0.659449 0.011038 H\n0.853651 0.265945 0.892235 H\n0.146349 0.734055 0.107765 H\n0.331024 0.265356 0.936125 H\n0.668976 0.734644 0.063875 H\n0.372128 0.035031 0.906246 H\n0.627872 0.964969 0.093754 H\n0.237250 0.184768 0.140990 H\n0.762750 0.815232 0.859010 H\n0.009183 0.249757 0.157446 H\n0.990817 0.750243 0.842554 H\n0.965089 0.376732 0.758566 H\n0.034911 0.623268 0.241434 H\n0.899709 0.137236 0.719022 H\n0.100291 0.862764 0.280978 H\n0.464732 0.957161 0.744692 H\n0.535268 0.042839 0.255308 H\n0.282315 0.007371 0.684839 H\n0.717685 0.992629 0.315161 H\n0.792503 0.283014 0.523676 H\n0.207497 0.716986 0.476324 H\n0.719408 0.062114 0.561839 H\n0.280592 0.937886 0.438161 H\n0.307147 0.307023 0.550678 H\n0.692853 0.692977 0.449322 H\n0.246886 0.484619 0.617932 H\n0.753114 0.515381 0.382068 H\n0.359849 0.595535 0.833304 S\n0.640151 0.404465 0.166696 S\n0.908440 0.761449 0.613530 S\n0.091560 0.238551 0.386470 S\n0.480247 0.438729 0.788709 O\n0.519753 0.561271 0.211291 O\n0.155145 0.582499 0.787325 O\n0.844855 0.417501 0.212675 O\n0.486317 0.810262 0.829154 O\n0.513683 0.189738 0.170846 O\n0.332612 0.541157 0.922153 O\n0.667388 0.458843 0.077847 O\n0.761720 0.618573 0.667585 O\n0.238280 0.381427 0.332415 O\n0.072580 0.650575 0.575819 O\n0.927420 0.349425 0.424181 O\n0.778863 0.826865 0.545548 O\n0.221137 0.173135 0.454452 O\n0.005641 0.946153 0.670740 O\n0.994359 0.053847 0.329260 O\n0.881444 0.253836 0.952374 O\n0.118556 0.746164 0.047626 O\n0.303197 0.117564 0.948931 O\n0.696803 0.882436 0.051069 O\n0.093751 0.173995 0.117451 O\n0.906249 0.826005 0.882549 O\n0.842149 0.258737 0.747742 O\n0.157851 0.741263 0.252258 O\n0.437971 0.038933 0.695899 O\n0.562029 0.961067 0.304101 O\n0.700284 0.212123 0.567311 O\n0.299716 0.787877 0.432689 O\n0.337501 0.377180 0.609592 O\n0.662499 0.622820 0.390408 O\n",
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"elements": [
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],
"chemical_system": "Fe-H-O-S",
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"formula_full": "Fe3 H28 S4 O30",
"formula_reduced": "Fe3H28(S2O15)2",
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"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -353.94769425,
"band_gap": 1.0282,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 13.998574,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:32.225000Z",
"spacegroup": 2
},
{
"id": "mp-1032218",
"created_at": "2022-09-04T14:48:16.192069Z",
"structure_string": "Li1 Mg6 Co1 O8\n1.0\n8.491109 -0.000000 0.000000\n0.000000 4.206475 0.000000\n-0.000000 0.000000 4.206475\nLi Mg Co O\n1 6 1 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.243315 -0.000000 0.500000 Mg\n0.756685 0.000000 0.500000 Mg\n0.243315 0.500000 0.000000 Mg\n0.756685 0.500000 -0.000000 Mg\n0.000000 0.000000 -0.000000 Co\n0.236384 -0.000000 -0.000000 O\n0.763616 0.000000 0.000000 O\n0.256209 0.500000 0.500000 O\n0.743791 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 -0.000000 O\n0.500000 0.500000 -0.000000 O\n",
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"elements": [
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],
"chemical_system": "Co-Li-Mg-O",
"density": 3.7544197916691653,
"density_atomic": 0.10649248034309865,
"volume": 150.24535017356177,
"volume_molar": 5.654991545504247,
"formula_full": "Li1 Mg6 Co1 O8",
"formula_reduced": "LiMg6CoO8",
"formula_anonymous": "ABC6D8",
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"updated_at": "2021-11-28T01:38:49.948000Z",
"spacegroup": 123
}
]
}