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{
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"results": [
{
"id": "mp-1045442",
"created_at": "2022-09-04T14:44:10.759525Z",
"structure_string": "Mg2 Fe4 S8\n1.0\n-3.464454 3.570807 4.889854\n3.464454 -3.570807 4.889854\n3.464454 3.570807 -4.889854\nMg Fe S\n2 4 8\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Fe\n0.710061 0.744686 0.965375 S\n0.262253 0.270014 0.507761 S\n0.279311 0.744686 0.534625 S\n0.737747 0.245508 0.007761 S\n0.720689 0.255314 0.465375 S\n0.737747 0.729986 0.492239 S\n0.262253 0.754492 0.992239 S\n0.289939 0.255314 0.034625 S\n",
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{
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"structure_string": "Tl1 N1 O2\n1.0\n3.840657 0.000000 0.000000\n0.174040 4.288925 0.000000\n0.386197 0.753287 4.576890\nTl N O\n1 1 2\ndirect\n0.984483 0.978217 0.028119 Tl\n0.477942 0.432384 0.568638 N\n0.392706 0.414313 0.313279 O\n0.644871 0.675085 0.589963 O\n",
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"formula_full": "Tl1 N1 O2",
"formula_reduced": "TlNO2",
"formula_anonymous": "ABC2",
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{
"id": "mp-1202169",
"created_at": "2022-09-04T14:44:10.777600Z",
"structure_string": "Na2 Pr6 Ge8 O26\n1.0\n6.948205 0.000000 0.000000\n-0.202522 7.197906 0.000000\n-1.797905 -2.616103 11.619412\nNa Pr Ge O\n2 6 8 26\ndirect\n0.122833 0.806590 0.348782 Na\n0.877167 0.193410 0.651218 Na\n0.946721 0.675724 0.645529 Pr\n0.053279 0.324276 0.354471 Pr\n0.725527 0.912231 0.135223 Pr\n0.274473 0.087769 0.864777 Pr\n0.553662 0.537283 0.834905 Pr\n0.446338 0.462717 0.165095 Pr\n0.228733 0.939524 0.120522 Ge\n0.771267 0.060476 0.879478 Ge\n0.405651 0.722286 0.567286 Ge\n0.594349 0.277714 0.432714 Ge\n0.115507 0.600729 0.897947 Ge\n0.884493 0.399271 0.102053 Ge\n0.690165 0.844344 0.404860 Ge\n0.309835 0.155656 0.595140 Ge\n0.592423 0.647460 0.657555 O\n0.407577 0.352540 0.342445 O\n0.643588 0.885404 0.928962 O\n0.356412 0.114596 0.071038 O\n0.411239 0.791741 0.159270 O\n0.588761 0.208259 0.840730 O\n0.246715 0.723028 0.814902 O\n0.753285 0.276972 0.185098 O\n0.051824 0.793107 0.007493 O\n0.948176 0.206893 0.992507 O\n0.750922 0.694738 0.282252 O\n0.249078 0.305262 0.717748 O\n0.851702 0.884703 0.531556 O\n0.148298 0.115297 0.468444 O\n0.187219 0.581703 0.518689 O\n0.812781 0.418297 0.481311 O\n0.453129 0.780950 0.434692 O\n0.546871 0.219050 0.565308 O\n0.325099 0.938876 0.650824 O\n0.674901 0.061124 0.349176 O\n0.895645 0.510980 0.805137 O\n0.104355 0.489020 0.194863 O\n0.716531 0.551360 0.045633 O\n0.283469 0.448640 0.954367 O\n0.931323 0.986595 0.780263 O\n0.068677 0.013405 0.219737 O\n",
"nsites": 42,
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"elements": [
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"Ge",
"O"
],
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"density": 5.396472933871468,
"density_atomic": 0.07227470789422213,
"volume": 581.1161500848848,
"volume_molar": 8.332293461239196,
"formula_full": "Na2 Pr6 Ge8 O26",
"formula_reduced": "NaPr3Ge4O13",
"formula_anonymous": "AB3C4D13",
"energy": -314.39319557000005,
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"spacegroup": 2
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{
"id": "mp-1218494",
"created_at": "2022-09-04T14:44:10.781307Z",
"structure_string": "Sr3 Ca1 Hf4 O12\n1.0\n8.200833 0.000000 0.000000\n0.000000 5.749930 0.000000\n0.000000 0.004497 5.813837\nSr Ca Hf O\n3 1 4 12\ndirect\n0.500000 0.003751 0.029616 Sr\n0.000000 0.506946 0.473078 Sr\n0.000000 0.992877 0.966520 Sr\n0.500000 0.501956 0.538826 Ca\n0.252512 0.999901 0.499148 Hf\n0.748026 0.500245 0.001137 Hf\n0.747488 0.999901 0.499148 Hf\n0.251974 0.500245 0.001137 Hf\n0.500000 0.565016 0.963584 O\n0.500000 0.913683 0.484799 O\n0.000000 0.432868 0.022236 O\n0.000000 0.063845 0.509009 O\n0.282327 0.209117 0.790560 O\n0.703139 0.297253 0.297250 O\n0.782004 0.792638 0.207437 O\n0.216206 0.710374 0.710634 O\n0.217996 0.792638 0.207437 O\n0.783794 0.710374 0.710634 O\n0.717673 0.209117 0.790560 O\n0.296861 0.297253 0.297250 O\n",
"nsites": 20,
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"elements": [
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"Ca",
"Hf",
"O"
],
"chemical_system": "Ca-Hf-O-Sr",
"density": 7.322388929766358,
"density_atomic": 0.07295358166305435,
"volume": 274.1469238943279,
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"formula_full": "Sr3 Ca1 Hf4 O12",
"formula_reduced": "Sr3CaHf4O12",
"formula_anonymous": "AB3C4D12",
"energy": -182.42508299,
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"updated_at": "2021-11-28T01:36:29.751000Z",
"spacegroup": 6
},
{
"id": "mp-758784",
"created_at": "2022-09-04T14:44:10.781810Z",
"structure_string": "Y1 Zr4 O9\n1.0\n5.254405 0.000000 0.000000\n2.346410 5.704398 0.000000\n2.285536 0.168791 5.930623\nY Zr O\n1 4 9\ndirect\n0.187386 0.367289 0.209252 Y\n0.432376 0.799026 0.421366 Zr\n0.942284 0.027513 0.003955 Zr\n0.834984 0.612385 0.760431 Zr\n0.548073 0.216410 0.638398 Zr\n0.834716 0.712122 0.090078 O\n0.758802 0.464266 0.499187 O\n0.582676 0.106192 0.327834 O\n0.929140 0.949694 0.686374 O\n0.426924 0.866545 0.748427 O\n0.183007 0.994714 0.216893 O\n0.241486 0.532805 0.489085 O\n0.136460 0.305238 0.877598 O\n0.611684 0.345799 0.931123 O\n",
"nsites": 14,
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"elements": [
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],
"chemical_system": "O-Y-Zr",
"density": 5.584300088275423,
"density_atomic": 0.07875794121061658,
"volume": 177.7598523374402,
"volume_molar": 7.646391801806286,
"formula_full": "Y1 Zr4 O9",
"formula_reduced": "YZr4O9",
"formula_anonymous": "AB4C9",
"energy": -137.24081780999998,
"energy_per_atom": -9.802915557857142,
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"updated_at": "2021-11-28T01:36:28.417000Z",
"spacegroup": 1
},
{
"id": "mp-1110881",
"created_at": "2022-09-04T14:44:10.782050Z",
"structure_string": "K3 Pr1 Cl6\n1.0\n0.000000 5.727701 5.727701\n5.727701 0.000000 5.727701\n5.727701 5.727701 0.000000\nK Pr Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Pr\n0.760465 0.239535 0.239535 Cl\n0.239535 0.239535 0.760465 Cl\n0.239535 0.760465 0.760465 Cl\n0.239535 0.760465 0.239535 Cl\n0.760465 0.239535 0.760465 Cl\n0.760465 0.760465 0.239535 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
"chemical_system": "Cl-K-Pr",
"density": 2.080777908816864,
"density_atomic": 0.02660902664265544,
"volume": 375.8123186651841,
"volume_molar": 22.631946823437136,
"formula_full": "K3 Pr1 Cl6",
"formula_reduced": "K3PrCl6",
"formula_anonymous": "AB3C6",
"energy": -43.09933381,
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"updated_at": "2021-11-28T01:36:27.281000Z",
"spacegroup": 225
},
{
"id": "mp-1311690",
"created_at": "2022-09-04T14:44:10.824616Z",
"structure_string": "Li6 Mn6 Te2 O16\n1.0\n5.290865 1.560202 -2.742885\n-1.791736 6.067715 0.003405\n3.444746 1.021704 7.906156\nLi Mn Te O\n6 6 2 16\ndirect\n0.750170 0.250197 0.750041 Li\n0.249894 0.750100 0.250086 Li\n0.749844 0.750084 0.750053 Li\n0.249918 0.250178 0.250011 Li\n0.999510 0.507904 0.499894 Li\n0.500446 0.992282 0.000054 Li\n0.250017 0.750041 0.749994 Mn\n0.750365 0.249812 0.250415 Mn\n0.249826 0.250004 0.749754 Mn\n0.750007 0.749789 0.249846 Mn\n0.003352 0.499559 0.999856 Mn\n0.496969 0.000396 0.500270 Mn\n0.499580 0.498349 0.499819 Te\n0.000364 0.001822 0.000161 Te\n0.537366 0.973772 0.254653 O\n0.037039 0.525815 0.754215 O\n0.462668 0.973782 0.745653 O\n0.962613 0.526247 0.245253 O\n0.775475 0.781212 0.008043 O\n0.275023 0.280080 0.493813 O\n0.273584 0.718190 0.507582 O\n0.776538 0.219986 0.994036 O\n0.488086 0.500467 0.274884 O\n0.989495 0.999233 0.775071 O\n0.225047 0.219846 0.006120 O\n0.724555 0.718808 0.491858 O\n0.723560 0.280063 0.506090 O\n0.226320 0.781840 0.992409 O\n0.510391 0.500659 0.724914 O\n0.011965 0.999480 0.225152 O\n",
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"density_atomic": 0.08868693544283665,
"volume": 338.26853809078295,
"volume_molar": 6.790335836873721,
"formula_full": "Li6 Mn6 Te2 O16",
"formula_reduced": "Li3Mn3TeO8",
"formula_anonymous": "AB3C3D8",
"energy": -212.38356668,
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"updated_at": "2021-11-28T01:36:28.401000Z",
"spacegroup": 13
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{
"id": "mp-1175453",
"created_at": "2022-09-04T14:44:10.769356Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n5.083666 0.000000 0.000000\n-1.786483 -5.613744 0.000000\n-1.712329 0.331310 -9.942384\nLi Mn Co O\n9 2 5 16\ndirect\n0.990324 0.620729 0.370753 Li\n0.496744 0.253695 0.754394 Li\n0.009676 0.379271 0.629247 Li\n0.500000 0.000000 0.000000 Li\n0.008305 0.124657 0.879444 Li\n0.503256 0.746305 0.245606 Li\n0.991695 0.875343 0.120556 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.999595 0.375005 0.123586 Mn\n0.000405 0.624995 0.876414 Mn\n0.500000 0.000000 0.500000 Co\n0.498500 0.251069 0.246972 Co\n0.002797 0.874110 0.626613 Co\n0.997203 0.125890 0.373387 Co\n0.501500 0.748931 0.753028 Co\n0.747154 0.528610 0.185137 O\n0.246175 0.177769 0.558588 O\n0.738450 0.290959 0.429302 O\n0.235614 0.924951 0.816333 O\n0.745325 0.032597 0.684891 O\n0.215147 0.672133 0.057497 O\n0.752546 0.793299 0.922016 O\n0.229808 0.435963 0.301895 O\n0.261550 0.709041 0.570698 O\n0.784853 0.327867 0.942503 O\n0.252846 0.471390 0.814863 O\n0.764386 0.075049 0.183667 O\n0.247454 0.206701 0.077984 O\n0.753825 0.822231 0.441412 O\n0.254675 0.967403 0.315109 O\n0.770192 0.564037 0.698105 O\n",
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"O"
],
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"density": 4.231244570876642,
"density_atomic": 0.11277941365548154,
"volume": 283.73972662913087,
"volume_molar": 5.339751790514208,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.50495537,
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"updated_at": "2021-11-28T01:36:32.336000Z",
"spacegroup": 2
},
{
"id": "mp-610992",
"created_at": "2022-09-04T14:44:10.778436Z",
"structure_string": "Hg1 C2 S2 N2\n1.0\n4.090041 -0.000657 0.000896\n-2.046013 5.504535 -0.460473\n0.001431 0.059378 6.558580\nHg C S N\n1 2 2 2\ndirect\n0.007424 0.996815 0.000434 Hg\n0.743092 0.480981 0.774539 C\n0.256923 0.516093 0.222419 C\n0.885347 0.747080 0.673799 S\n0.133688 0.251067 0.322650 S\n0.641651 0.288929 0.841905 N\n0.348265 0.711476 0.160330 N\n",
"nsites": 7,
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"S",
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],
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"density": 3.559685613776511,
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"volume": 147.7612848442106,
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"formula_full": "Hg1 C2 S2 N2",
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"energy": -43.24075684,
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"spacegroup": 5
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{
"id": "mp-1183339",
"created_at": "2022-09-04T14:44:10.789874Z",
"structure_string": "Ba2 Br6\n1.0\n3.461290 -5.995130 0.000000\n3.461290 5.995130 0.000000\n0.000000 0.000000 6.256339\nBa Br\n2 6\ndirect\n0.333333 0.666667 0.750000 Ba\n0.666667 0.333333 0.250000 Ba\n0.171841 0.343681 0.250000 Br\n0.656319 0.828159 0.250000 Br\n0.171841 0.828159 0.250000 Br\n0.828159 0.656319 0.750000 Br\n0.343681 0.171841 0.750000 Br\n0.828159 0.171841 0.750000 Br\n",
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"formula_full": "Ba2 Br6",
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{
"id": "mp-1078378",
"created_at": "2022-09-04T14:44:10.790612Z",
"structure_string": "Yb3 In3 Pt3\n1.0\n3.794774 -6.572742 0.000000\n3.794774 6.572742 0.000000\n0.000000 0.000000 4.018307\nYb In Pt\n3 3 3\ndirect\n0.403439 0.000000 0.000000 Yb\n0.000000 0.403439 0.000000 Yb\n0.596561 0.596561 0.000000 Yb\n0.739644 0.000000 0.500000 In\n0.000000 0.739644 0.500000 In\n0.260356 0.260356 0.500000 In\n0.333333 0.666667 0.500000 Pt\n0.666667 0.333333 0.500000 Pt\n0.000000 0.000000 0.000000 Pt\n",
"nsites": 9,
"nelements": 3,
"elements": [
"Yb",
"In",
"Pt"
],
"chemical_system": "In-Pt-Yb",
"density": 12.002168437597565,
"density_atomic": 0.04489902376356983,
"volume": 200.44979256993156,
"volume_molar": 13.412631846321444,
"formula_full": "Yb3 In3 Pt3",
"formula_reduced": "YbInPt",
"formula_anonymous": "ABC",
"energy": -39.38006258,
"energy_per_atom": -4.375562508888889,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -39.38006258,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0024266,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.591000Z",
"spacegroup": 189
},
{
"id": "mp-555517",
"created_at": "2022-09-04T14:44:10.796339Z",
"structure_string": "Er2 Cu6 Se4 Cl2 O16\n1.0\n6.346159 0.000000 0.000000\n0.000000 7.031209 0.000000\n0.000000 0.000000 9.521969\nEr Cu Se Cl O\n2 6 4 2 16\ndirect\n0.500000 0.265729 0.500000 Er\n0.000000 0.734271 0.000000 Er\n0.750000 0.000000 0.250000 Cu\n0.250000 0.000000 0.750000 Cu\n0.250000 0.000000 0.250000 Cu\n0.500000 0.794454 0.500000 Cu\n0.000000 0.205546 0.000000 Cu\n0.750000 0.000000 0.750000 Cu\n0.000000 0.412070 0.688537 Se\n0.500000 0.587930 0.811463 Se\n0.500000 0.587930 0.188537 Se\n0.000000 0.412070 0.311463 Se\n0.000000 0.850708 0.500000 Cl\n0.500000 0.149292 0.000000 Cl\n0.286359 0.738060 0.839516 O\n0.000000 0.427276 0.870357 O\n0.000000 0.001233 0.862574 O\n0.786359 0.261940 0.660484 O\n0.500000 0.572724 0.370357 O\n0.000000 0.001233 0.137426 O\n0.713641 0.738060 0.839516 O\n0.213641 0.261940 0.339516 O\n0.500000 0.998767 0.362574 O\n0.713641 0.738060 0.160484 O\n0.500000 0.998767 0.637426 O\n0.213641 0.261940 0.660484 O\n0.286359 0.738060 0.160484 O\n0.500000 0.572724 0.629643 O\n0.786359 0.261940 0.339516 O\n0.000000 0.427276 0.129643 O\n",
"nsites": 30,
"nelements": 5,
"elements": [
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"Cu",
"Se",
"Cl",
"O"
],
"chemical_system": "Cl-Cu-Er-O-Se",
"density": 5.3094647159383355,
"density_atomic": 0.0706079390435806,
"volume": 424.88140011399304,
"volume_molar": 8.528985325974489,
"formula_full": "Er2 Cu6 Se4 Cl2 O16",
"formula_reduced": "ErCu3Se2ClO8",
"formula_anonymous": "ABC2D3E8",
"energy": -178.93353486,
"energy_per_atom": -5.9644511620000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -166.71353486,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.00079,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:28.413000Z",
"spacegroup": 59
}
]
}