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{
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"results": [
{
"id": "mp-1030465",
"created_at": "2022-09-04T14:42:18.041897Z",
"structure_string": "Mo1 W3 Se6 S2\n1.0\n1.643313 -2.846302 0.000000\n1.643313 2.846302 0.000000\n0.000000 0.000000 37.397010\nMo W Se S\n1 3 6 2\ndirect\n0.000000 0.000000 0.093911 Mo\n0.000000 0.000000 0.469670 W\n0.333333 0.666667 0.281801 W\n0.333333 0.666667 0.657537 W\n0.000000 0.000000 0.327146 Se\n0.333333 0.666667 0.048828 Se\n0.333333 0.666667 0.424313 Se\n0.333333 0.666667 0.139002 Se\n0.333333 0.666667 0.515020 Se\n0.000000 0.000000 0.236449 Se\n0.000000 0.000000 0.698744 S\n0.000000 0.000000 0.616328 S\n",
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"elements": [
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],
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"volume": 349.8389372305752,
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"formula_full": "Mo1 W3 Se6 S2",
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"energy": -90.48973649,
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"spacegroup": 156
},
{
"id": "mp-801028",
"created_at": "2022-09-04T14:42:18.075641Z",
"structure_string": "Ba8 Sb4 O18\n1.0\n3.052041 -5.286290 0.000000\n3.052041 5.286290 0.000000\n0.000000 0.000000 17.062380\nBa Sb O\n8 4 18\ndirect\n0.666667 0.333333 0.871555 Ba\n0.333333 0.666667 0.128445 Ba\n0.333333 0.666667 0.371555 Ba\n0.666667 0.333333 0.628445 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.750000 Ba\n0.000000 0.000000 0.250000 Ba\n0.333333 0.666667 0.663036 Sb\n0.666667 0.333333 0.336964 Sb\n0.666667 0.333333 0.163036 Sb\n0.333333 0.666667 0.836964 Sb\n0.171143 0.342286 0.889845 O\n0.828857 0.657714 0.110155 O\n0.657714 0.828857 0.889845 O\n0.342286 0.171143 0.110155 O\n0.171143 0.828857 0.889845 O\n0.828857 0.171143 0.110155 O\n0.828857 0.657714 0.389845 O\n0.171143 0.342286 0.610155 O\n0.342286 0.171143 0.389845 O\n0.657714 0.828857 0.610155 O\n0.828857 0.171143 0.389845 O\n0.171143 0.828857 0.610155 O\n0.519693 0.039385 0.250000 O\n0.480307 0.960615 0.750000 O\n0.960615 0.480307 0.250000 O\n0.039385 0.519693 0.750000 O\n0.519693 0.480307 0.250000 O\n0.480307 0.519693 0.750000 O\n",
"nsites": 30,
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"elements": [
"Ba",
"Sb",
"O"
],
"chemical_system": "Ba-O-Sb",
"density": 5.651002491619871,
"density_atomic": 0.05448918362677099,
"volume": 550.5679843817801,
"volume_molar": 11.051992999655203,
"formula_full": "Ba8 Sb4 O18",
"formula_reduced": "Ba4Sb2O9",
"formula_anonymous": "A2B4C9",
"energy": -200.40971136,
"energy_per_atom": -6.680323712,
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"energy_uncorrected": -188.04371136,
"band_gap": 2.8294,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0049895,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.658000Z",
"spacegroup": 194
},
{
"id": "mp-776561",
"created_at": "2022-09-04T14:42:17.369540Z",
"structure_string": "Na20 Bi8 As4 C16 O64\n1.0\n10.468626 0.000000 0.000000\n5.199282 9.087775 0.000000\n5.231822 2.764569 17.120414\nNa Bi As C O\n20 8 4 16 64\ndirect\n0.410744 0.910099 0.160539 Na\n0.397987 0.284675 0.033874 Na\n0.283869 0.784806 0.534363 Na\n0.782296 0.286761 0.034482 Na\n0.714226 0.607725 0.464144 Na\n0.410823 0.517524 0.161134 Na\n0.209301 0.105675 0.962786 Na\n0.105675 0.214526 0.464827 Na\n0.019203 0.910097 0.160318 Na\n0.513128 0.411193 0.658113 Na\n0.090409 0.591002 0.340601 Na\n0.916274 0.405167 0.660147 Na\n0.477284 0.591051 0.340786 Na\n0.590244 0.475702 0.842086 Na\n0.897723 0.784664 0.533815 Na\n0.201637 0.727424 0.964375 Na\n0.714952 0.214094 0.464617 Na\n0.909717 0.022967 0.662831 Na\n0.608133 0.719250 0.965967 Na\n0.589478 0.092213 0.840562 Na\n0.995474 0.510115 0.999481 Bi\n0.247926 0.242506 0.253028 Bi\n0.496311 0.009251 0.499362 Bi\n0.756906 0.242442 0.252115 Bi\n0.244849 0.754614 0.752023 Bi\n0.753202 0.746380 0.750594 Bi\n0.750276 0.755347 0.245236 Bi\n0.245303 0.250397 0.748222 Bi\n0.187638 0.687250 0.437522 As\n0.313264 0.811985 0.062469 As\n0.688753 0.186189 0.937162 As\n0.810754 0.314213 0.562545 As\n0.083290 0.198897 0.135924 C\n0.087991 0.577617 0.140566 C\n0.421065 0.918213 0.361132 C\n0.609634 0.112755 0.169556 C\n0.110280 0.610931 0.669723 C\n0.418765 0.301629 0.358993 C\n0.800833 0.917054 0.360215 C\n0.301802 0.419420 0.860355 C\n0.195108 0.078884 0.637617 C\n0.693785 0.578169 0.140813 C\n0.582309 0.696938 0.638808 C\n0.587416 0.077883 0.640754 C\n0.885460 0.395370 0.332594 C\n0.394248 0.888371 0.832580 C\n0.916648 0.422229 0.860343 C\n0.917128 0.800119 0.860034 C\n0.132464 0.264896 0.070534 O\n0.073584 0.599286 0.466447 O\n0.230751 0.702239 0.336471 O\n0.157672 0.138732 0.192687 O\n0.039724 0.629304 0.074896 O\n0.359969 0.599774 0.466707 O\n0.086762 0.847238 0.480401 O\n0.989726 0.358952 0.798702 O\n0.480636 0.123502 0.167995 O\n0.489980 0.846478 0.301742 O\n0.210721 0.454259 0.148107 O\n0.301658 0.044613 0.356163 O\n0.226617 0.482079 0.675195 O\n0.726705 0.984618 0.173811 O\n0.017112 0.380005 0.333172 O\n0.413680 0.644706 0.027209 O\n0.144281 0.913690 0.030707 O\n0.472287 0.863139 0.426613 O\n0.621489 0.232499 0.167139 O\n0.121874 0.731153 0.667510 O\n0.346461 0.363703 0.300797 O\n0.809500 0.790968 0.355334 O\n0.308669 0.296053 0.852854 O\n0.411852 0.914885 0.028917 O\n0.281355 0.776434 0.163241 O\n0.959405 0.190254 0.143629 O\n0.458839 0.688429 0.645824 O\n0.261376 0.027997 0.571177 O\n0.758984 0.527368 0.074480 O\n0.854061 0.988155 0.299521 O\n0.367239 0.231878 0.421410 O\n0.360492 0.491645 0.802352 O\n0.633419 0.762540 0.574129 O\n0.636466 0.504753 0.198675 O\n0.136083 0.005695 0.694284 O\n0.044544 0.797276 0.856722 O\n0.738645 0.971022 0.425694 O\n0.237719 0.470836 0.926419 O\n0.541710 0.309294 0.354249 O\n0.573749 0.099189 0.966952 O\n0.705274 0.229995 0.836274 O\n0.185458 0.202395 0.645607 O\n0.683440 0.702778 0.147985 O\n0.655160 0.636684 0.696834 O\n0.870105 0.279029 0.333991 O\n0.540589 0.128988 0.574629 O\n0.379030 0.771316 0.833024 O\n0.584128 0.358761 0.972082 O\n0.850207 0.097366 0.973648 O\n0.982076 0.622816 0.666721 O\n0.711231 0.954768 0.647894 O\n0.280030 0.018594 0.832299 O\n0.770510 0.526269 0.332501 O\n0.788918 0.542193 0.856610 O\n0.525543 0.871654 0.834270 O\n0.513121 0.151224 0.699240 O\n0.014400 0.651924 0.199043 O\n0.912480 0.144332 0.530073 O\n0.644669 0.414510 0.527735 O\n0.968764 0.368593 0.925309 O\n0.846427 0.867083 0.801279 O\n0.912166 0.414380 0.528885 O\n0.773996 0.283600 0.663323 O\n0.860947 0.732967 0.921745 O\n",
"nsites": 112,
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"elements": [
"Na",
"Bi",
"As",
"C",
"O"
],
"chemical_system": "As-Bi-C-Na-O",
"density": 3.718586246503808,
"density_atomic": 0.06876326818336352,
"volume": 1628.7765686375142,
"volume_molar": 8.757787288325813,
"formula_full": "Na20 Bi8 As4 C16 O64",
"formula_reduced": "Na5Bi2As(CO4)4",
"formula_anonymous": "AB2C4D5E16",
"energy": -748.81683532,
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"updated_at": "2021-11-28T01:35:37.739000Z",
"spacegroup": 1
},
{
"id": "mp-709886",
"created_at": "2022-09-04T14:42:18.098079Z",
"structure_string": "Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 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O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n",
"nsites": 176,
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"elements": [
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"H",
"Pb",
"S",
"O"
],
"chemical_system": "Cu-H-O-Pb-S",
"density": 6.058396473154781,
"density_atomic": 0.07260967422815377,
"volume": 2423.919427691875,
"volume_molar": 8.293854536624496,
"formula_full": "Cu8 H40 Pb32 S8 O88",
"formula_reduced": "CuH5Pb4SO11",
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"energy": -1010.2328695,
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"spacegroup": 14
},
{
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"formula_full": "Sr1 Ca1 Y1 Sb1 O6",
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"updated_at": "2021-11-28T01:35:46.238000Z",
"spacegroup": 216
},
{
"id": "mp-650518",
"created_at": "2022-09-04T14:42:18.607891Z",
"structure_string": "Ca16 Y4 Fe20 O52\n1.0\n5.580546 0.000000 0.000000\n0.000000 5.602352 0.000000\n0.000000 0.000000 37.437064\nCa Y Fe O\n16 4 20 52\ndirect\n0.470211 0.019000 0.956765 Ca\n0.539049 0.979188 0.154526 Ca\n0.029789 0.519000 0.043235 Ca\n0.960951 0.479188 0.845474 Ca\n0.960951 0.479188 0.654526 Ca\n0.039049 0.520812 0.345474 Ca\n0.029789 0.519000 0.456765 Ca\n0.970211 0.481000 0.956765 Ca\n0.529789 0.981000 0.456765 Ca\n0.539049 0.979188 0.345474 Ca\n0.039049 0.520812 0.154526 Ca\n0.970211 0.481000 0.543235 Ca\n0.529789 0.981000 0.043235 Ca\n0.460951 0.020812 0.654526 Ca\n0.470211 0.019000 0.543235 Ca\n0.460951 0.020812 0.845474 Ca\n0.061923 0.476243 0.750000 Y\n0.438077 0.976243 0.250000 Y\n0.938077 0.523757 0.250000 Y\n0.561923 0.023757 0.750000 Y\n0.507110 0.516426 0.698504 Fe\n0.992890 0.016426 0.301496 Fe\n0.450007 0.560401 0.599607 Fe\n0.507110 0.516426 0.801496 Fe\n0.549993 0.439599 0.400393 Fe\n0.992890 0.016426 0.198504 Fe\n0.500000 0.500000 0.000000 Fe\n0.007110 0.983574 0.801496 Fe\n0.549993 0.439599 0.099607 Fe\n0.492890 0.483574 0.198504 Fe\n0.007110 0.983574 0.698504 Fe\n0.000000 0.000000 0.000000 Fe\n0.450007 0.560401 0.900393 Fe\n0.049993 0.060401 0.099607 Fe\n0.950007 0.939599 0.900393 Fe\n0.000000 0.000000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.950007 0.939599 0.599607 Fe\n0.492890 0.483574 0.301496 Fe\n0.049993 0.060401 0.400393 Fe\n0.782654 0.291715 0.312654 O\n0.717346 0.791715 0.687346 O\n0.956998 0.913154 0.357224 O\n0.282654 0.208285 0.187346 O\n0.205952 0.712846 0.210228 O\n0.294048 0.212846 0.710228 O\n0.456998 0.586846 0.357224 O\n0.038084 0.120703 0.250000 O\n0.035700 0.081206 0.943878 O\n0.794048 0.287154 0.789772 O\n0.035700 0.081206 0.556122 O\n0.728618 0.772043 0.507524 O\n0.543002 0.413154 0.857224 O\n0.543002 0.413154 0.642776 O\n0.961916 0.879297 0.750000 O\n0.456998 0.586846 0.142776 O\n0.461916 0.620703 0.750000 O\n0.782654 0.291715 0.187346 O\n0.717346 0.791715 0.812654 O\n0.464300 0.581206 0.443878 O\n0.956998 0.913154 0.142776 O\n0.294048 0.212846 0.789772 O\n0.228618 0.727957 0.507524 O\n0.794048 0.287154 0.710228 O\n0.603867 0.873403 0.599160 O\n0.771382 0.272043 0.492476 O\n0.535700 0.418794 0.943878 O\n0.603867 0.873403 0.900840 O\n0.103867 0.626597 0.900840 O\n0.705952 0.787154 0.289772 O\n0.964300 0.918794 0.056122 O\n0.538084 0.379297 0.250000 O\n0.771382 0.272043 0.007524 O\n0.464300 0.581206 0.056122 O\n0.728618 0.772043 0.992476 O\n0.896133 0.373403 0.099160 O\n0.217346 0.708285 0.687346 O\n0.228618 0.727957 0.992476 O\n0.896133 0.373403 0.400840 O\n0.103867 0.626597 0.599160 O\n0.282654 0.208285 0.312654 O\n0.043002 0.086846 0.857224 O\n0.705952 0.787154 0.210228 O\n0.043002 0.086846 0.642776 O\n0.535700 0.418794 0.556122 O\n0.964300 0.918794 0.443878 O\n0.271382 0.227957 0.007524 O\n0.396133 0.126597 0.099160 O\n0.396133 0.126597 0.400840 O\n0.205952 0.712846 0.289772 O\n0.217346 0.708285 0.812654 O\n0.271382 0.227957 0.492476 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
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"Y",
"Fe",
"O"
],
"chemical_system": "Ca-Fe-O-Y",
"density": 4.179214599239776,
"density_atomic": 0.07860297083986247,
"volume": 1170.4392215331306,
"volume_molar": 7.661467112062322,
"formula_full": "Ca16 Y4 Fe20 O52",
"formula_reduced": "Ca4YFe5O13",
"formula_anonymous": "AB4C5D13",
"energy": -714.25241753,
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"updated_at": "2021-11-28T01:35:47.550000Z",
"spacegroup": 62
}
]
}