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{
"id": "mp-1111714",
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"structure_string": "Rb2 Sc1 Au1 Br6\n1.0\n0.000000 5.527707 5.527707\n5.527707 0.000000 5.527707\n5.527707 5.527707 0.000000\nRb Sc Au Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.500000 Au\n0.758456 0.241544 0.241544 Br\n0.241544 0.241544 0.758456 Br\n0.241544 0.758456 0.758456 Br\n0.241544 0.758456 0.241544 Br\n0.758456 0.241544 0.758456 Br\n0.758456 0.758456 0.241544 Br\n",
"nsites": 10,
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"density": 4.3861777611938955,
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"volume": 337.80419640911737,
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"formula_full": "Rb2 Sc1 Au1 Br6",
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{
"id": "mp-866082",
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"structure_string": "Mg1 Sc2 Tc1\n1.0\n0.000000 3.368464 3.368464\n3.368464 0.000000 3.368464\n3.368464 3.368464 0.000000\nMg Sc Tc\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tc\n",
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"formula_full": "Mg1 Sc2 Tc1",
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{
"id": "mp-554384",
"created_at": "2022-09-04T14:48:09.168006Z",
"structure_string": "Na4 Sb4 P8 S24\n1.0\n7.410022 0.000000 0.000000\n0.000000 11.425955 0.000000\n0.000000 3.877519 11.287516\nNa Sb P S\n4 4 8 24\ndirect\n0.111445 0.403092 0.379648 Na\n0.888555 0.596908 0.620352 Na\n0.611445 0.596908 0.120352 Na\n0.388555 0.403092 0.879648 Na\n0.160721 0.868014 0.820944 Sb\n0.839279 0.131986 0.179056 Sb\n0.339279 0.868014 0.320944 Sb\n0.660721 0.131986 0.679056 Sb\n0.899993 0.244048 0.834711 P\n0.100007 0.755952 0.165289 P\n0.878412 0.753803 0.295904 P\n0.399993 0.755952 0.665289 P\n0.378412 0.246197 0.204096 P\n0.621588 0.753803 0.795904 P\n0.121588 0.246197 0.704096 P\n0.600007 0.244048 0.334711 P\n0.509437 0.177206 0.084758 S\n0.803617 0.342077 0.224440 S\n0.303617 0.657923 0.275560 S\n0.306507 0.124288 0.804099 S\n0.696383 0.342077 0.724440 S\n0.209983 0.420053 0.633846 S\n0.009437 0.822794 0.415242 S\n0.494181 0.687505 0.543295 S\n0.693493 0.875712 0.195901 S\n0.505819 0.312495 0.456705 S\n0.994181 0.312495 0.956705 S\n0.808730 0.064205 0.889958 S\n0.005819 0.687505 0.043295 S\n0.709983 0.579947 0.866154 S\n0.990563 0.177206 0.584758 S\n0.490563 0.822794 0.915242 S\n0.790017 0.579947 0.366154 S\n0.691270 0.064205 0.389959 S\n0.193493 0.124288 0.304099 S\n0.806507 0.875712 0.695901 S\n0.308730 0.935795 0.610042 S\n0.196383 0.657923 0.775560 S\n0.290017 0.420053 0.133846 S\n0.191270 0.935795 0.110042 S\n",
"nsites": 40,
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"elements": [
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"S"
],
"chemical_system": "Na-P-S-Sb",
"density": 2.773745454166595,
"density_atomic": 0.041855217754213005,
"volume": 955.6753529486472,
"volume_molar": 14.388028740798585,
"formula_full": "Na4 Sb4 P8 S24",
"formula_reduced": "NaSb(PS3)2",
"formula_anonymous": "ABC2D6",
"energy": -193.49169663,
"energy_per_atom": -4.83729241575,
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"updated_at": "2021-11-28T01:38:26.718000Z",
"spacegroup": 14
},
{
"id": "mp-1213577",
"created_at": "2022-09-04T14:48:09.172457Z",
"structure_string": "Dy6 Co16 Sn8\n1.0\n0.000000 0.000000 -7.542309\n-4.408551 -7.635835 0.000000\n-4.408551 7.635835 0.000000\nDy Co Sn\n6 16 8\ndirect\n0.785479 0.475064 0.950129 Dy\n0.785479 0.475064 0.524936 Dy\n0.285479 0.524936 0.049871 Dy\n0.785479 0.049871 0.524936 Dy\n0.285479 0.524936 0.475064 Dy\n0.285479 0.950129 0.475064 Dy\n0.625622 0.666667 0.333333 Co\n0.125622 0.333333 0.666667 Co\n0.756056 0.098400 0.196801 Co\n0.756056 0.098400 0.901600 Co\n0.256056 0.901600 0.803199 Co\n0.756056 0.803199 0.901600 Co\n0.256056 0.901600 0.098400 Co\n0.256056 0.196801 0.098400 Co\n0.940127 0.839597 0.679193 Co\n0.940127 0.839597 0.160403 Co\n0.440127 0.160403 0.320807 Co\n0.940127 0.320807 0.160403 Co\n0.440127 0.160403 0.839597 Co\n0.440127 0.679193 0.839597 Co\n0.999488 0.000000 0.000000 Co\n0.499488 0.000000 0.000000 Co\n0.976091 0.666667 0.333333 Sn\n0.476091 0.333333 0.666667 Sn\n0.572970 0.829487 0.658975 Sn\n0.572970 0.829487 0.170513 Sn\n0.072970 0.170513 0.341025 Sn\n0.572970 0.341025 0.170513 Sn\n0.072970 0.170513 0.829487 Sn\n0.072970 0.658975 0.829487 Sn\n",
"nsites": 30,
"nelements": 3,
"elements": [
"Dy",
"Co",
"Sn"
],
"chemical_system": "Co-Dy-Sn",
"density": 9.377404113243045,
"density_atomic": 0.059079190158323976,
"volume": 507.79301340462166,
"volume_molar": 10.193336678890661,
"formula_full": "Dy6 Co16 Sn8",
"formula_reduced": "Dy3(Co2Sn)4",
"formula_anonymous": "A3B4C8",
"energy": -182.4794408,
"energy_per_atom": -6.082648026666666,
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"updated_at": "2021-11-28T01:38:27.587000Z",
"spacegroup": 186
},
{
"id": "mp-774701",
"created_at": "2022-09-04T14:48:09.173106Z",
"structure_string": "Li4 Cr3 Co2 Sn3 O16\n1.0\n6.102336 0.012780 -0.001529\n-3.040149 5.259843 0.007984\n-0.002197 0.012827 9.678163\nLi Cr Co Sn O\n4 3 2 3 16\ndirect\n0.347725 0.674369 0.889878 Li\n0.966314 0.983439 0.992149 Li\n0.974072 0.989464 0.501187 Li\n0.676070 0.337188 0.398420 Li\n0.661320 0.830623 0.215936 Cr\n0.832851 0.663027 0.711122 Cr\n0.833192 0.176154 0.714374 Cr\n0.334046 0.663799 0.495156 Co\n0.672132 0.337357 0.987660 Co\n0.171258 0.831848 0.214160 Sn\n0.171724 0.338666 0.213344 Sn\n0.339019 0.170627 0.714182 Sn\n0.146167 0.826947 0.600076 O\n0.039957 0.518358 0.346245 O\n0.348131 0.674673 0.097643 O\n0.987995 0.993438 0.317611 O\n0.987938 0.994797 0.809890 O\n0.147668 0.321061 0.599139 O\n0.497633 0.963259 0.337450 O\n0.498323 0.530202 0.335854 O\n0.317957 0.158567 0.090329 O\n0.674763 0.834332 0.615587 O\n0.541020 0.494484 0.839208 O\n0.538614 0.044505 0.838088 O\n0.677988 0.339996 0.602835 O\n0.826134 0.673964 0.102688 O\n0.964223 0.482200 0.825148 O\n0.825768 0.152955 0.102481 O\n",
"nsites": 28,
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"elements": [
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"Cr",
"Co",
"Sn",
"O"
],
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"density": 4.878484173995437,
"density_atomic": 0.0900267619325333,
"volume": 311.01862822727537,
"volume_molar": 6.689278422024148,
"formula_full": "Li4 Cr3 Co2 Sn3 O16",
"formula_reduced": "Li4Cr3Co2Sn3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.17183184,
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"updated_at": "2021-11-28T01:38:29.293000Z",
"spacegroup": 8
},
{
"id": "mp-5229",
"created_at": "2022-09-04T14:48:09.340250Z",
"structure_string": "Sr1 Ti1 O3\n1.0\n3.945130 0.000000 0.000000\n0.000000 3.945130 0.000000\n0.000000 0.000000 3.945130\nSr Ti O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Ti\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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],
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"density": 4.962107641877822,
"density_atomic": 0.08143030254207606,
"volume": 61.40220340476369,
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"formula_full": "Sr1 Ti1 O3",
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"updated_at": "2021-11-28T01:38:29.482000Z",
"spacegroup": 221
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{
"id": "mp-541868",
"created_at": "2022-09-04T14:48:09.161249Z",
"structure_string": "Te6 Mo2 Cl32\n1.0\n6.560160 -8.171854 0.000000\n6.560160 8.171854 0.000000\n0.000000 0.000000 12.595730\nTe Mo Cl\n6 2 32\ndirect\n0.539417 0.262886 0.997080 Te\n0.460583 0.737114 0.497080 Te\n0.737114 0.460583 0.497080 Te\n0.262886 0.539417 0.997080 Te\n0.135715 0.135715 0.733215 Te\n0.864285 0.864285 0.233215 Te\n0.670199 0.670199 0.977381 Mo\n0.329801 0.329801 0.477381 Mo\n0.733009 0.248245 0.088427 Cl\n0.266991 0.751755 0.588427 Cl\n0.751755 0.266991 0.588427 Cl\n0.248245 0.733009 0.088427 Cl\n0.564674 0.114764 0.862687 Cl\n0.435326 0.885236 0.362687 Cl\n0.885236 0.435326 0.362687 Cl\n0.114764 0.564674 0.862687 Cl\n0.404111 0.108373 0.110200 Cl\n0.595889 0.891627 0.610200 Cl\n0.891627 0.595889 0.610200 Cl\n0.108373 0.404111 0.110200 Cl\n0.000493 0.000493 0.610367 Cl\n0.999507 0.999507 0.110367 Cl\n0.174660 0.955867 0.833063 Cl\n0.825340 0.044133 0.333063 Cl\n0.044133 0.825340 0.333063 Cl\n0.955867 0.174660 0.833063 Cl\n0.647869 0.852548 0.085819 Cl\n0.352131 0.147452 0.585819 Cl\n0.147452 0.352131 0.585819 Cl\n0.852548 0.647869 0.085819 Cl\n0.795769 0.795769 0.852795 Cl\n0.204231 0.204231 0.352795 Cl\n0.686868 0.473660 0.878771 Cl\n0.313132 0.526340 0.378771 Cl\n0.526340 0.313132 0.378771 Cl\n0.473660 0.686868 0.878771 Cl\n0.523250 0.523250 0.102208 Cl\n0.476750 0.476750 0.602208 Cl\n0.307695 0.307695 0.888790 Cl\n0.692305 0.692305 0.388790 Cl\n",
"nsites": 40,
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"elements": [
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"Mo",
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],
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"density": 2.5722751750691737,
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"volume": 1350.480659323777,
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"formula_full": "Te6 Mo2 Cl32",
"formula_reduced": "Te3MoCl16",
"formula_anonymous": "AB3C16",
"energy": -145.75932045,
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"spacegroup": 36
},
{
"id": "mp-867778",
"created_at": "2022-09-04T14:48:09.166476Z",
"structure_string": "Na8 Mn4 P4 C4 O28\n1.0\n6.761783 0.000000 0.000000\n0.134907 10.170192 0.000000\n0.113768 5.037384 9.070859\nNa Mn P C O\n8 4 4 4 28\ndirect\n0.015051 0.742953 0.252115 Na\n0.483382 0.744030 0.254052 Na\n0.006330 0.759149 0.741629 Na\n0.493322 0.760929 0.741513 Na\n0.986241 0.246583 0.265340 Na\n0.507053 0.249501 0.738145 Na\n0.996442 0.249917 0.742118 Na\n0.738372 0.084233 0.082463 Na\n0.748699 0.645502 0.068091 Mn\n0.750814 0.648460 0.564561 Mn\n0.261378 0.346948 0.428387 Mn\n0.254473 0.349118 0.936595 Mn\n0.248749 0.578304 0.065510 P\n0.250958 0.577671 0.565069 P\n0.752376 0.418032 0.439656 P\n0.751218 0.421847 0.934807 P\n0.749199 0.928824 0.903589 C\n0.751281 0.929212 0.396069 C\n0.248472 0.072069 0.597531 C\n0.247015 0.072366 0.098852 C\n0.246107 0.932275 0.675090 O\n0.246693 0.931368 0.170884 O\n0.746076 0.851111 0.050844 O\n0.748248 0.854177 0.542467 O\n0.748552 0.846077 0.840946 O\n0.747653 0.839459 0.337447 O\n0.061727 0.674844 0.050907 O\n0.436170 0.669201 0.055165 O\n0.063375 0.671524 0.552775 O\n0.437215 0.669177 0.553809 O\n0.252010 0.543811 0.431224 O\n0.748061 0.572601 0.294881 O\n0.250504 0.545661 0.930750 O\n0.751707 0.575876 0.791028 O\n0.241769 0.426576 0.209458 O\n0.756731 0.456477 0.067395 O\n0.250298 0.424768 0.711047 O\n0.758307 0.454013 0.574024 O\n0.565822 0.326439 0.462433 O\n0.939661 0.327281 0.449666 O\n0.569183 0.326728 0.945246 O\n0.933549 0.322151 0.948369 O\n0.251826 0.166383 0.650105 O\n0.237707 0.163288 0.153200 O\n0.248909 0.141530 0.452474 O\n0.258845 0.145668 0.951616 O\n0.752421 0.070749 0.841095 O\n0.757947 0.068413 0.321498 O\n",
"nsites": 48,
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"formula_full": "Na8 Mn4 P4 C4 O28",
"formula_reduced": "Na2MnPCO7",
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"energy": -354.84084212,
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"spacegroup": 1
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{
"id": "mp-569819",
"created_at": "2022-09-04T14:48:09.166858Z",
"structure_string": "Th14 Os6\n1.0\n5.016957 -8.689624 0.000000\n5.016957 8.689624 0.000000\n0.000000 0.000000 6.347595\nTh Os\n14 6\ndirect\n0.460488 0.539512 0.300301 Th\n0.079024 0.539512 0.300301 Th\n0.920976 0.460488 0.800301 Th\n0.252486 0.126243 0.501431 Th\n0.539512 0.079024 0.800301 Th\n0.747514 0.873757 0.001431 Th\n0.666667 0.333333 0.285954 Th\n0.126243 0.873757 0.001431 Th\n0.460488 0.920976 0.300301 Th\n0.539512 0.460488 0.800301 Th\n0.873757 0.126243 0.501431 Th\n0.126243 0.252486 0.001431 Th\n0.873757 0.747514 0.501431 Th\n0.333333 0.666667 0.785954 Th\n0.812642 0.625284 0.050283 Os\n0.812642 0.187358 0.050283 Os\n0.625284 0.812642 0.550283 Os\n0.374716 0.187358 0.050283 Os\n0.187358 0.374716 0.550283 Os\n0.187358 0.812642 0.550283 Os\n",
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"formula_full": "Th14 Os6",
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{
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