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{
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"results": [
{
"id": "mp-758932",
"created_at": "2022-09-04T14:40:00.236006Z",
"structure_string": "Li40 Fe8 H8 O32\n1.0\n8.954249 0.000000 0.000000\n0.000000 9.137809 0.000000\n0.000000 0.000000 10.813709\nLi Fe H O\n40 8 8 32\ndirect\n0.981592 0.584729 0.201966 Li\n0.981592 0.915271 0.201966 Li\n0.074057 0.065922 0.428855 Li\n0.074057 0.434078 0.428855 Li\n0.078432 0.750000 0.431612 Li\n0.118099 0.250000 0.976921 Li\n0.107963 0.569126 0.986585 Li\n0.107963 0.930874 0.986585 Li\n0.205018 0.588075 0.619937 Li\n0.205018 0.911925 0.619937 Li\n0.294982 0.088075 0.119937 Li\n0.294982 0.411925 0.119937 Li\n0.392037 0.069126 0.486585 Li\n0.392037 0.430874 0.486585 Li\n0.381901 0.750000 0.476921 Li\n0.421568 0.250000 0.931612 Li\n0.425943 0.565922 0.928855 Li\n0.425943 0.934078 0.928855 Li\n0.518408 0.084729 0.701966 Li\n0.518408 0.415271 0.701966 Li\n0.481592 0.584729 0.298034 Li\n0.481592 0.915271 0.298034 Li\n0.574057 0.065922 0.071145 Li\n0.574057 0.434078 0.071145 Li\n0.578432 0.750000 0.068388 Li\n0.618099 0.250000 0.523079 Li\n0.607963 0.569126 0.513415 Li\n0.607963 0.930874 0.513415 Li\n0.705018 0.588075 0.880063 Li\n0.705018 0.911925 0.880063 Li\n0.794982 0.088075 0.380063 Li\n0.794982 0.411925 0.380063 Li\n0.892037 0.069126 0.013415 Li\n0.892037 0.430874 0.013415 Li\n0.881901 0.750000 0.023079 Li\n0.921568 0.250000 0.568388 Li\n0.925943 0.934078 0.571145 Li\n0.925943 0.565922 0.571145 Li\n0.018408 0.084729 0.798034 Li\n0.018408 0.415271 0.798034 Li\n0.022621 0.250000 0.218181 Fe\n0.210854 0.250000 0.624473 Fe\n0.289146 0.750000 0.124473 Fe\n0.477379 0.750000 0.718181 Fe\n0.522621 0.250000 0.281819 Fe\n0.710854 0.250000 0.875527 Fe\n0.789146 0.750000 0.375527 Fe\n0.977379 0.750000 0.781819 Fe\n0.225369 0.582860 0.315270 H\n0.225369 0.917140 0.315270 H\n0.274631 0.082860 0.815270 H\n0.274631 0.417140 0.815270 H\n0.725369 0.582860 0.184730 H\n0.725369 0.917140 0.184730 H\n0.774631 0.082860 0.684730 H\n0.774631 0.417140 0.684730 H\n0.054574 0.750000 0.616053 O\n0.074378 0.417247 0.120567 O\n0.074378 0.082753 0.120567 O\n0.078920 0.415578 0.618972 O\n0.078920 0.084422 0.618972 O\n0.077385 0.750000 0.107378 O\n0.243820 0.074452 0.902501 O\n0.243820 0.425548 0.902501 O\n0.256180 0.574452 0.402501 O\n0.256180 0.925548 0.402501 O\n0.422615 0.250000 0.607378 O\n0.421080 0.584422 0.118972 O\n0.421080 0.915578 0.118972 O\n0.425622 0.582753 0.620567 O\n0.425622 0.917247 0.620567 O\n0.445426 0.250000 0.116053 O\n0.554574 0.750000 0.883947 O\n0.574378 0.082753 0.379433 O\n0.574378 0.417247 0.379433 O\n0.578920 0.084422 0.881028 O\n0.578920 0.415578 0.881028 O\n0.577385 0.750000 0.392622 O\n0.743820 0.074452 0.597499 O\n0.743820 0.425548 0.597499 O\n0.756180 0.574452 0.097499 O\n0.756180 0.925548 0.097499 O\n0.922615 0.250000 0.892622 O\n0.921080 0.915578 0.381028 O\n0.921080 0.584422 0.381028 O\n0.925622 0.917247 0.879433 O\n0.925622 0.582753 0.879433 O\n0.945426 0.250000 0.383947 O\n",
"nsites": 88,
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"elements": [
"Li",
"Fe",
"H",
"O"
],
"chemical_system": "Fe-H-Li-O",
"density": 2.3354934071087734,
"density_atomic": 0.09945731956041945,
"volume": 884.8016454589928,
"volume_molar": 6.055000060947351,
"formula_full": "Li40 Fe8 H8 O32",
"formula_reduced": "Li5FeHO4",
"formula_anonymous": "ABC4D5",
"energy": -492.37162626,
"energy_per_atom": -5.59513211659091,
"energy_above_hull": null,
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"energy_uncorrected": -452.33962626,
"band_gap": 2.069,
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"is_magnetic": true,
"total_magnetization": 32.0019006,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.072000Z",
"spacegroup": 62
},
{
"id": "mp-1227884",
"created_at": "2022-09-04T14:39:58.650332Z",
"structure_string": "Ca4 Zr8 Pb4 O24\n1.0\n8.278888 0.000000 0.000000\n0.041687 8.281468 0.000000\n0.046411 0.023490 8.290879\nCa Zr Pb O\n4 8 4 24\ndirect\n0.514680 0.509632 0.999052 Ca\n0.498451 0.013968 0.014055 Ca\n0.017218 0.012298 0.500395 Ca\n0.011018 0.500203 0.013703 Ca\n0.747866 0.749700 0.752333 Zr\n0.248454 0.249366 0.245446 Zr\n0.746007 0.242314 0.249109 Zr\n0.240072 0.250897 0.746726 Zr\n0.253248 0.743105 0.238485 Zr\n0.740226 0.241587 0.754173 Zr\n0.242649 0.749452 0.742520 Zr\n0.750848 0.741012 0.239069 Zr\n0.515791 0.514188 0.517475 Pb\n0.017249 0.012068 0.013886 Pb\n0.508531 0.997040 0.504593 Pb\n0.995616 0.509011 0.510308 Pb\n0.272282 0.187335 0.992008 O\n0.190732 0.990951 0.271349 O\n0.992701 0.275001 0.189402 O\n0.700808 0.763400 0.491183 O\n0.764491 0.491321 0.700288 O\n0.490585 0.692197 0.772322 O\n0.780156 0.674391 0.988167 O\n0.679497 0.989315 0.790237 O\n0.987459 0.785551 0.682949 O\n0.190543 0.265993 0.490611 O\n0.281143 0.489558 0.176085 O\n0.491221 0.185427 0.265598 O\n0.709072 0.487203 0.279152 O\n0.484723 0.291199 0.724448 O\n0.282601 0.714326 0.485589 O\n0.984832 0.221695 0.789402 O\n0.219784 0.787672 0.985720 O\n0.784015 0.986943 0.216439 O\n0.181254 0.500116 0.777851 O\n0.500977 0.773325 0.178258 O\n0.775114 0.184609 0.500343 O\n0.000692 0.689277 0.251190 O\n0.685155 0.272531 0.000150 O\n0.256236 0.998822 0.693930 O\n",
"nsites": 40,
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"elements": [
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"Zr",
"Pb",
"O"
],
"chemical_system": "Ca-O-Pb-Zr",
"density": 6.143072746808269,
"density_atomic": 0.07036878929447124,
"volume": 568.4338241576473,
"volume_molar": 8.557971254556103,
"formula_full": "Ca4 Zr8 Pb4 O24",
"formula_reduced": "CaZr2PbO6",
"formula_anonymous": "ABC2D6",
"energy": -339.39943261,
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"band_gap": 3.1314,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.395000Z",
"spacegroup": 1
},
{
"id": "mp-1102959",
"created_at": "2022-09-04T14:39:58.495065Z",
"structure_string": "Y4 As4 S4\n1.0\n3.835283 0.000000 0.000000\n0.000000 3.852859 0.000000\n0.000000 0.000000 17.064438\nY As S\n4 4 4\ndirect\n0.250000 0.782368 0.145809 Y\n0.250000 0.717632 0.645809 Y\n0.750000 0.217632 0.854191 Y\n0.750000 0.282368 0.354191 Y\n0.750000 0.781536 0.497976 As\n0.750000 0.718464 0.997976 As\n0.250000 0.218464 0.502024 As\n0.250000 0.281536 0.002024 As\n0.250000 0.781707 0.313262 S\n0.250000 0.718293 0.813262 S\n0.750000 0.218293 0.686738 S\n0.750000 0.281707 0.186738 S\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Y",
"As",
"S"
],
"chemical_system": "As-S-Y",
"density": 5.160054227784765,
"density_atomic": 0.04758923516402751,
"volume": 252.15786634601656,
"volume_molar": 12.65441804064149,
"formula_full": "Y4 As4 S4",
"formula_reduced": "YAsS",
"formula_anonymous": "ABC",
"energy": -81.69848774,
"energy_per_atom": -6.808207311666667,
"energy_above_hull": null,
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"energy_uncorrected": -79.68648774,
"band_gap": 0.0251000000000001,
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"is_magnetic": false,
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"updated_at": "2021-11-28T01:34:42.087000Z",
"spacegroup": 62
},
{
"id": "mp-600182",
"created_at": "2022-09-04T14:39:58.448124Z",
"structure_string": "Cd4 H32 C8 Br12 N4\n1.0\n14.023754 0.000000 0.000000\n0.000000 7.073921 0.000000\n0.000000 1.153184 9.063267\nCd H C Br N\n4 32 8 12 4\ndirect\n0.746122 0.022351 0.782792 Cd\n0.253878 0.977649 0.217208 Cd\n0.246122 0.477649 0.217208 Cd\n0.753878 0.522351 0.782792 Cd\n0.919341 0.025108 0.367039 H\n0.416687 0.719460 0.551700 H\n0.511737 0.662446 0.777797 H\n0.583313 0.280540 0.448300 H\n0.090840 0.463494 0.687790 H\n0.414527 0.590204 0.872963 H\n0.409160 0.963494 0.687790 H\n0.524412 0.055880 0.142704 H\n0.182951 0.123301 0.657944 H\n0.317049 0.623301 0.657944 H\n0.580659 0.525108 0.367039 H\n0.085473 0.090204 0.872963 H\n0.419341 0.474892 0.632961 H\n0.914527 0.909796 0.127037 H\n0.975588 0.555880 0.142704 H\n0.011737 0.837554 0.222203 H\n0.817049 0.876699 0.342056 H\n0.650052 0.106881 0.141117 H\n0.988263 0.162446 0.777797 H\n0.682951 0.376699 0.342056 H\n0.849948 0.606881 0.141117 H\n0.083313 0.219460 0.551700 H\n0.590840 0.036506 0.312210 H\n0.024412 0.444120 0.857296 H\n0.475588 0.944120 0.857296 H\n0.349948 0.893119 0.858883 H\n0.916687 0.780540 0.448300 H\n0.585473 0.409796 0.127037 H\n0.150052 0.393119 0.858883 H\n0.080659 0.974892 0.632961 H\n0.488263 0.337554 0.222203 H\n0.909160 0.536506 0.312210 H\n0.894730 0.881100 0.353587 C\n0.583157 0.115048 0.201669 C\n0.416843 0.884952 0.798331 C\n0.605270 0.381100 0.353587 C\n0.105270 0.118900 0.646413 C\n0.394730 0.618900 0.646413 C\n0.083157 0.384952 0.798331 C\n0.916843 0.615048 0.201669 C\n0.832151 0.219478 0.000141 Br\n0.839094 0.307297 0.583213 Br\n0.660906 0.807297 0.583213 Br\n0.332151 0.280522 0.999859 Br\n0.167849 0.780522 0.999859 Br\n0.595317 0.279855 0.789524 Br\n0.160906 0.692703 0.416787 Br\n0.404683 0.720145 0.210476 Br\n0.904683 0.779855 0.789524 Br\n0.339094 0.192703 0.416787 Br\n0.667849 0.719478 0.000141 Br\n0.095317 0.220145 0.210476 Br\n0.561523 0.319566 0.217983 N\n0.061523 0.180434 0.782017 N\n0.938477 0.819565 0.217983 N\n0.438477 0.680434 0.782017 N\n",
"nsites": 60,
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"elements": [
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"H",
"C",
"Br",
"N"
],
"chemical_system": "Br-C-Cd-H-N",
"density": 2.94182629011575,
"density_atomic": 0.06673320538809428,
"volume": 899.1026229155848,
"volume_molar": 9.024204254804754,
"formula_full": "Cd4 H32 C8 Br12 N4",
"formula_reduced": "CdH8C2Br3N",
"formula_anonymous": "ABC2D3E8",
"energy": -271.78869587,
"energy_per_atom": -4.5298115978333335,
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"updated_at": "2021-11-28T01:34:45.058000Z",
"spacegroup": 14
},
{
"id": "mp-1114123",
"created_at": "2022-09-04T14:40:00.358748Z",
"structure_string": "K1 Rb2 La1 Cl6\n1.0\n0.000000 5.774563 5.774563\n5.774563 0.000000 5.774563\n5.774563 5.774563 0.000000\nK Rb La Cl\n1 2 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 La\n0.760284 0.239716 0.239716 Cl\n0.239716 0.239716 0.760284 Cl\n0.239716 0.760284 0.760284 Cl\n0.239716 0.760284 0.239716 Cl\n0.760284 0.239716 0.760284 Cl\n0.760284 0.760284 0.239716 Cl\n",
"nsites": 10,
"nelements": 4,
"elements": [
"K",
"Rb",
"La",
"Cl"
],
"chemical_system": "Cl-K-La-Rb",
"density": 2.421771658022996,
"density_atomic": 0.02596645321013605,
"volume": 385.11228002815886,
"volume_molar": 23.19200358734109,
"formula_full": "K1 Rb2 La1 Cl6",
"formula_reduced": "KRb2LaCl6",
"formula_anonymous": "ABC2D6",
"energy": -43.84217045,
"energy_per_atom": -4.384217045,
"energy_above_hull": null,
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"energy_uncorrected": -40.15817045,
"band_gap": 4.7565,
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"total_magnetization": 0.000227,
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"updated_at": "2021-11-28T01:34:43.483000Z",
"spacegroup": 225
},
{
"id": "mp-1205154",
"created_at": "2022-09-04T14:39:58.471034Z",
"structure_string": "Ga2 Si6 P2 H60 C20 N4 Cl8\n1.0\n8.960557 0.000000 0.000000\n0.000000 13.348609 0.000000\n-1.932681 0.000000 11.381371\nGa Si P H C N Cl\n2 6 2 60 20 4 8\ndirect\n0.076066 0.002138 0.862006 Ga\n0.923934 0.502138 0.137994 Ga\n0.420471 0.912388 0.142156 Si\n0.579529 0.412388 0.857844 Si\n0.358872 0.162936 0.300968 Si\n0.641128 0.662936 0.699032 Si\n0.219443 0.974070 0.411734 Si\n0.780557 0.474070 0.588266 Si\n0.099893 0.997295 0.080147 P\n0.900107 0.497295 0.919853 P\n0.293571 0.746456 0.148819 H\n0.706429 0.246456 0.851181 H\n0.446630 0.743188 0.069016 H\n0.553370 0.243188 0.930984 H\n0.269526 0.792451 0.001375 H\n0.730474 0.292451 0.998625 H\n0.972963 0.096299 0.210879 H\n0.027037 0.596299 0.789121 H\n0.874824 0.091691 0.061576 H\n0.125176 0.591691 0.938424 H\n0.035994 0.171479 0.099089 H\n0.964006 0.671479 0.900911 H\n0.480129 0.966742 0.529658 H\n0.519871 0.466742 0.470342 H\n0.336567 0.953048 0.618369 H\n0.663433 0.453048 0.381631 H\n0.381589 0.073265 0.571154 H\n0.618411 0.573265 0.428846 H\n0.028983 0.100925 0.456284 H\n0.971017 0.600925 0.543716 H\n0.016014 0.986077 0.531061 H\n0.983986 0.486077 0.468939 H\n0.937560 0.995187 0.380128 H\n0.062440 0.495187 0.619872 H\n0.146334 0.253556 0.369953 H\n0.853666 0.753556 0.630047 H\n0.321926 0.315544 0.410415 H\n0.678074 0.815544 0.589585 H\n0.278732 0.210448 0.492990 H\n0.721268 0.710448 0.507010 H\n0.598220 0.118278 0.439845 H\n0.401780 0.618278 0.560155 H\n0.608971 0.237058 0.371973 H\n0.391029 0.737058 0.628027 H\n0.631071 0.126853 0.291903 H\n0.368929 0.626853 0.708097 H\n0.349745 0.179274 0.082679 H\n0.650255 0.679274 0.917321 H\n0.421877 0.287428 0.162362 H\n0.578123 0.787428 0.837638 H\n0.224728 0.266632 0.134583 H\n0.775272 0.766632 0.865417 H\n0.604305 0.964184 0.319602 H\n0.395695 0.464184 0.680398 H\n0.655802 0.850914 0.255045 H\n0.344198 0.350914 0.744955 H\n0.512896 0.849416 0.344072 H\n0.487104 0.349416 0.655928 H\n0.111252 0.818097 0.309138 H\n0.888748 0.318097 0.690862 H\n0.168510 0.801134 0.462131 H\n0.831490 0.301134 0.537869 H\n0.305925 0.800658 0.368696 H\n0.694075 0.300658 0.631304 H\n0.436553 0.987066 0.945985 H\n0.563447 0.487066 0.054015 H\n0.611784 0.936167 0.015310 H\n0.388216 0.436167 0.984690 H\n0.551017 0.054454 0.060796 H\n0.448983 0.554454 0.939204 H\n0.348144 0.787415 0.085006 C\n0.651856 0.287415 0.914994 C\n0.985601 0.100074 0.117879 C\n0.014399 0.600074 0.882121 C\n0.369553 0.994588 0.544074 C\n0.630447 0.494588 0.455926 C\n0.033129 0.019317 0.446802 C\n0.966871 0.519317 0.553198 C\n0.266778 0.241502 0.403903 C\n0.733222 0.741502 0.596097 C\n0.568607 0.159451 0.356863 C\n0.431393 0.659451 0.643137 C\n0.334453 0.228773 0.155639 C\n0.665547 0.728773 0.844361 C\n0.560313 0.893630 0.279195 C\n0.439687 0.393630 0.720805 C\n0.200567 0.836063 0.383284 C\n0.799433 0.336063 0.616716 C\n0.512310 0.979403 0.030640 C\n0.487690 0.479403 0.969360 C\n0.262603 0.990466 0.175047 N\n0.737397 0.490466 0.824953 N\n0.273002 0.040400 0.288376 N\n0.726998 0.540400 0.711624 N\n0.146432 0.862648 0.786193 Cl\n0.853568 0.362648 0.213807 Cl\n0.205988 0.130909 0.816541 Cl\n0.794012 0.630909 0.183459 Cl\n0.832743 0.024329 0.804304 Cl\n0.167257 0.524329 0.195696 Cl\n0.957780 0.877280 0.101221 Cl\n0.042220 0.377280 0.898779 Cl\n",
"nsites": 102,
"nelements": 7,
"elements": [
"Ga",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
"density": 1.2322856152015151,
"density_atomic": 0.07492634927735689,
"volume": 1361.3368458994826,
"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
"formula_reduced": "GaSi3PH30C10(NCl2)2",
"formula_anonymous": "ABC2D3E4F10G30",
"energy": -522.86133344,
"energy_per_atom": -5.126091504313725,
"energy_above_hull": null,
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"structure_string": "K1 Mg14 B1 O16\n1.0\n4.449161 0.000000 0.000000\n0.000000 8.215805 0.000000\n0.000000 0.000000 8.891940\nK Mg B O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 K\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.741147 0.000000 Mg\n0.500000 0.258853 0.000000 Mg\n0.500000 0.749467 0.500000 Mg\n0.500000 0.250533 0.500000 Mg\n0.500000 0.000000 0.747940 Mg\n0.500000 0.500000 0.752973 Mg\n0.500000 0.000000 0.252060 Mg\n0.500000 0.500000 0.247027 Mg\n0.000000 0.745633 0.734641 Mg\n0.000000 0.254367 0.734641 Mg\n0.000000 0.745633 0.265359 Mg\n0.000000 0.254367 0.265359 Mg\n0.000000 0.500000 0.000000 B\n0.000000 0.000000 0.727659 O\n0.000000 0.500000 0.732094 O\n0.000000 0.000000 0.272341 O\n0.000000 0.500000 0.267906 O\n0.500000 0.750058 0.755003 O\n0.500000 0.249942 0.755003 O\n0.500000 0.750058 0.244997 O\n0.500000 0.249942 0.244997 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.666911 0.000000 O\n0.000000 0.333089 0.000000 O\n0.000000 0.748907 0.500000 O\n0.000000 0.251093 0.500000 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
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"Mg",
"B",
"O"
],
"chemical_system": "B-K-Mg-O",
"density": 3.301193024340151,
"density_atomic": 0.09845215125563052,
"volume": 325.0309880676163,
"volume_molar": 6.11681987970333,
"formula_full": "K1 Mg14 B1 O16",
"formula_reduced": "KMg14BO16",
"formula_anonymous": "ABC14D16",
"energy": -198.50861834,
"energy_per_atom": -6.203394323125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -187.51661834,
"band_gap": 2.5345000000000004,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0015487,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.735000Z",
"spacegroup": 47
},
{
"id": "mp-1256030",
"created_at": "2022-09-04T14:39:58.740765Z",
"structure_string": "Mg8 Si8 O24\n1.0\n4.938840 0.000000 0.000000\n0.000000 8.845569 0.000000\n0.000000 0.000000 9.671739\nMg Si O\n8 8 24\ndirect\n0.697664 0.664920 0.753444 Mg\n0.696913 0.664627 0.496771 Mg\n0.302336 0.335080 0.253444 Mg\n0.802336 0.164920 0.253444 Mg\n0.303087 0.335373 0.996771 Mg\n0.803087 0.164627 0.996771 Mg\n0.197664 0.835080 0.753444 Mg\n0.196913 0.835373 0.496771 Mg\n0.916850 0.359473 0.757565 Si\n0.583150 0.859473 0.257565 Si\n0.416850 0.140527 0.757565 Si\n0.083150 0.640527 0.257565 Si\n0.914508 0.359208 0.492591 Si\n0.585492 0.859208 0.992591 Si\n0.414508 0.140792 0.492591 Si\n0.085492 0.640792 0.992591 Si\n0.519865 0.223741 0.125009 O\n0.998560 0.499897 0.374916 O\n0.001440 0.500103 0.874916 O\n0.980135 0.723741 0.625009 O\n0.876077 0.788158 0.339930 O\n0.480135 0.776259 0.625009 O\n0.498560 0.000103 0.374916 O\n0.376077 0.711842 0.339930 O\n0.620689 0.288581 0.409996 O\n0.856282 0.652929 0.124581 O\n0.879311 0.788581 0.909996 O\n0.123923 0.211842 0.839930 O\n0.120689 0.211419 0.409996 O\n0.379311 0.711419 0.909996 O\n0.224000 0.045130 0.625195 O\n0.356282 0.847071 0.124581 O\n0.019865 0.276259 0.125009 O\n0.501440 0.999897 0.874916 O\n0.776000 0.954870 0.125195 O\n0.643718 0.152929 0.624581 O\n0.623923 0.288158 0.839930 O\n0.276000 0.545130 0.125195 O\n0.143718 0.347071 0.624581 O\n0.724000 0.454870 0.625195 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"Si",
"O"
],
"chemical_system": "Mg-O-Si",
"density": 3.156229793775328,
"density_atomic": 0.09466832469983821,
"volume": 422.5278109317631,
"volume_molar": 6.361304881114361,
"formula_full": "Mg8 Si8 O24",
"formula_reduced": "MgSiO3",
"formula_anonymous": "ABC3",
"energy": -286.76482036,
"energy_per_atom": -7.169120509,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -270.27682036,
"band_gap": 1.0261000000000005,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.000717,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:05.040000Z",
"spacegroup": 62
}
]
}