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{
"id": "mp-1074344",
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"structure_string": "Mg16 Si12\n1.0\n-6.596491 0.000000 0.000000\n2.015193 6.871714 0.000000\n-0.471021 -1.625856 -12.364523\nMg Si\n16 12\ndirect\n0.695714 0.860815 0.888637 Mg\n0.522214 0.396892 0.907180 Mg\n0.089274 0.920132 0.362207 Mg\n0.113200 0.546821 0.198416 Mg\n0.207997 0.953194 0.838283 Mg\n0.002672 0.281703 0.897729 Mg\n0.555982 0.811509 0.411303 Mg\n0.432964 0.304991 0.412677 Mg\n0.405409 0.792348 0.641481 Mg\n0.337909 0.290184 0.673236 Mg\n0.927153 0.937438 0.117414 Mg\n0.842674 0.204237 0.310880 Mg\n0.949292 0.494825 0.698365 Mg\n0.914878 0.928515 0.648686 Mg\n0.607588 0.524536 0.199916 Mg\n0.463550 0.926729 0.194755 Mg\n0.668055 0.160024 0.558102 Si\n0.156197 0.566925 0.473700 Si\n0.351786 0.125560 0.039331 Si\n0.858131 0.575431 0.025422 Si\n0.302843 0.603973 0.827906 Si\n0.636982 0.140320 0.755671 Si\n0.828736 0.571510 0.394527 Si\n0.240222 0.222615 0.219355 Si\n0.663521 0.558012 0.572978 Si\n0.037372 0.221418 0.514466 Si\n0.234739 0.732854 0.010949 Si\n0.733898 0.203327 0.070555 Si\n",
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"spacegroup": 1
},
{
"id": "mp-1186371",
"created_at": "2022-09-04T14:40:15.467610Z",
"structure_string": "P1 Pb3\n1.0\n-2.289624 2.289624 5.381974\n2.289624 -2.289624 5.381974\n2.289624 2.289624 -5.381974\nP Pb\n1 3\ndirect\n0.000000 0.000000 0.000000 P\n0.750000 0.250000 0.500000 Pb\n0.250000 0.750000 0.500000 Pb\n0.500000 0.500000 0.000000 Pb\n",
"nsites": 4,
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"elements": [
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"formula_full": "P1 Pb3",
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"updated_at": "2021-11-28T01:35:00.900000Z",
"spacegroup": 139
},
{
"id": "mp-1025571",
"created_at": "2022-09-04T14:40:15.479882Z",
"structure_string": "W3 S6\n1.0\n1.595365 -2.763254 0.000000\n1.595365 2.763254 0.000000\n0.000000 0.000000 31.303603\nW S\n3 6\ndirect\n0.000000 0.000000 0.500000 W\n0.666667 0.333333 0.273151 W\n0.666667 0.333333 0.726849 W\n0.000000 0.000000 0.222900 S\n0.000000 0.000000 0.676598 S\n0.666667 0.333333 0.449749 S\n0.000000 0.000000 0.323402 S\n0.000000 0.000000 0.777100 S\n0.666667 0.333333 0.550251 S\n",
"nsites": 9,
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"elements": [
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],
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"density": 4.475734373524956,
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"volume": 275.9975266498058,
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"formula_full": "W3 S6",
"formula_reduced": "WS2",
"formula_anonymous": "AB2",
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"updated_at": "2021-11-28T01:34:48.232000Z",
"spacegroup": 187
},
{
"id": "mp-703470",
"created_at": "2022-09-04T14:40:15.482548Z",
"structure_string": "As2 H12 N2 O8\n1.0\n-3.816262 3.816262 4.005154\n3.816262 -3.816262 4.005154\n3.816262 3.816262 -4.005154\nAs H N O\n2 12 2 8\ndirect\n0.750000 0.250000 0.500000 As\n0.000000 0.000000 0.000000 As\n0.211581 0.807489 0.373063 H\n0.315575 0.442511 0.904092 H\n0.434425 0.838517 0.626937 H\n0.538419 0.411483 0.095908 H\n0.161483 0.788419 0.595908 H\n0.557489 0.461581 0.873063 H\n0.192511 0.565575 0.404092 H\n0.588517 0.684425 0.126937 H\n0.717827 0.125000 0.092827 H\n0.032173 0.625000 0.907173 H\n0.375000 0.282173 0.407173 H\n0.875000 0.967827 0.592827 H\n0.250000 0.750000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.704933 0.277939 0.244295 O\n0.716355 0.972061 0.926994 O\n0.033645 0.460638 0.755705 O\n0.045067 0.789362 0.073006 O\n0.539362 0.295067 0.573006 O\n0.027939 0.954933 0.744295 O\n0.722061 0.966355 0.426994 O\n0.210638 0.283645 0.255705 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"As",
"H",
"N",
"O"
],
"chemical_system": "As-H-N-O",
"density": 2.262811418258064,
"density_atomic": 0.1028621659588972,
"volume": 233.32193889043893,
"volume_molar": 5.854573159976423,
"formula_full": "As2 H12 N2 O8",
"formula_reduced": "AsH6NO4",
"formula_anonymous": "ABC4D6",
"energy": -134.05434265,
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"updated_at": "2021-11-28T01:34:56.195000Z",
"spacegroup": 122
},
{
"id": "mp-571179",
"created_at": "2022-09-04T14:40:15.471020Z",
"structure_string": "Al4 Te4 Cl28\n1.0\n6.794279 0.000000 0.000000\n-1.025611 8.724527 0.000000\n-1.713584 -1.506993 20.219212\nAl Te Cl\n4 4 28\ndirect\n0.308877 0.109519 0.398280 Al\n0.722790 0.336339 0.878517 Al\n0.691123 0.890481 0.601720 Al\n0.277210 0.663661 0.121483 Al\n0.722108 0.295475 0.107182 Te\n0.244958 0.252545 0.616961 Te\n0.277892 0.704525 0.892818 Te\n0.755042 0.747455 0.383039 Te\n0.557520 0.382711 0.655120 Cl\n0.583284 0.829632 0.941220 Cl\n0.314123 0.860089 0.188921 Cl\n0.139376 0.223811 0.722140 Cl\n0.874918 0.071692 0.116451 Cl\n0.566128 0.603053 0.095824 Cl\n0.366368 0.696612 0.784678 Cl\n0.892114 0.292305 0.969878 Cl\n0.861182 0.814884 0.682352 Cl\n0.163457 0.907631 0.439797 Cl\n0.433872 0.396947 0.904176 Cl\n0.122126 0.467453 0.164405 Cl\n0.901338 0.522243 0.398671 Cl\n0.629984 0.707751 0.521909 Cl\n0.836543 0.092369 0.560203 Cl\n0.596837 0.056554 0.369247 Cl\n0.125082 0.928308 0.883549 Cl\n0.416716 0.170368 0.058780 Cl\n0.685877 0.139911 0.811079 Cl\n0.138818 0.185116 0.317648 Cl\n0.098662 0.477757 0.601329 Cl\n0.860624 0.776189 0.277860 Cl\n0.107886 0.707695 0.030122 Cl\n0.633632 0.303388 0.215322 Cl\n0.877874 0.532547 0.835595 Cl\n0.442480 0.617289 0.344880 Cl\n0.403163 0.943446 0.630753 Cl\n0.370016 0.292249 0.478091 Cl\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Al",
"Te",
"Cl"
],
"chemical_system": "Al-Cl-Te",
"density": 2.2320189714741234,
"density_atomic": 0.030036754650681754,
"volume": 1198.5316129744695,
"volume_molar": 20.049239107339158,
"formula_full": "Al4 Te4 Cl28",
"formula_reduced": "AlTeCl7",
"formula_anonymous": "ABC7",
"energy": -133.35146788,
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"updated_at": "2021-11-28T01:34:51.990000Z",
"spacegroup": 2
},
{
"id": "mp-1199549",
"created_at": "2022-09-04T14:40:15.483809Z",
"structure_string": "Ta16 Co4 Te16\n1.0\n4.813692 0.000000 0.000000\n0.000000 10.638445 0.000000\n0.000000 0.000000 18.458264\nTa Co Te\n16 4 16\ndirect\n0.500000 0.565760 0.380651 Ta\n0.500000 0.434240 0.619349 Ta\n0.500000 0.065760 0.119349 Ta\n0.500000 0.934240 0.880651 Ta\n0.500000 0.708336 0.537122 Ta\n0.500000 0.291664 0.462878 Ta\n0.500000 0.208336 0.962878 Ta\n0.500000 0.791664 0.037122 Ta\n0.000000 0.693691 0.441240 Ta\n0.000000 0.306309 0.558760 Ta\n0.000000 0.193691 0.058760 Ta\n0.000000 0.806309 0.941240 Ta\n0.000000 0.398979 0.389257 Ta\n0.000000 0.601021 0.610743 Ta\n0.000000 0.898979 0.110743 Ta\n0.000000 0.101021 0.889257 Ta\n0.249447 0.500000 0.500000 Co\n0.750553 0.000000 0.000000 Co\n0.750553 0.500000 0.500000 Co\n0.249447 0.000000 0.000000 Co\n0.000000 0.858688 0.565190 Te\n0.000000 0.141312 0.434810 Te\n0.000000 0.358688 0.934810 Te\n0.000000 0.641312 0.065190 Te\n0.500000 0.327507 0.308943 Te\n0.500000 0.672493 0.691057 Te\n0.500000 0.827507 0.191057 Te\n0.500000 0.172493 0.808943 Te\n0.500000 0.834824 0.399696 Te\n0.500000 0.165176 0.600304 Te\n0.500000 0.334824 0.100304 Te\n0.500000 0.665176 0.899696 Te\n0.000000 0.610495 0.293409 Te\n0.000000 0.389505 0.706591 Te\n0.000000 0.110495 0.206591 Te\n0.000000 0.889505 0.793409 Te\n",
"nsites": 36,
"nelements": 3,
"elements": [
"Ta",
"Co",
"Te"
],
"chemical_system": "Co-Ta-Te",
"density": 9.086616443309037,
"density_atomic": 0.038085108399914205,
"volume": 945.2513465888179,
"volume_molar": 15.812324063159464,
"formula_full": "Ta16 Co4 Te16",
"formula_reduced": "Ta4CoTe4",
"formula_anonymous": "AB4C4",
"energy": -288.94895411,
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"updated_at": "2021-11-28T01:34:59.783000Z",
"spacegroup": 55
},
{
"id": "mp-735808",
"created_at": "2022-09-04T14:40:15.642310Z",
"structure_string": "Na2 Ca29 Zr1 Si16 O56 F16\n1.0\n7.750275 0.000000 0.000000\n0.283484 11.377402 0.000000\n1.907185 1.569571 20.074066\nNa Ca Zr Si O F\n2 29 1 16 56 16\ndirect\n0.848981 0.136926 0.444563 Na\n0.369249 0.625318 0.302906 Na\n0.162479 0.577670 0.924018 Ca\n0.354545 0.005259 0.661365 Ca\n0.327885 0.727116 0.782789 Ca\n0.410975 0.118646 0.956790 Ca\n0.607888 0.861001 0.521645 Ca\n0.685862 0.353150 0.712827 Ca\n0.711439 0.923896 0.820349 Ca\n0.838539 0.991307 0.157900 Ca\n0.583380 0.425852 0.912069 Ca\n0.840037 0.648344 0.184016 Ca\n0.912332 0.602618 0.576617 Ca\n0.794527 0.082821 0.633455 Ca\n0.097627 0.848980 0.010423 Ca\n0.808560 0.598323 0.782875 Ca\n0.133853 0.421539 0.226527 Ca\n0.901221 0.132996 0.989774 Ca\n0.161021 0.897939 0.323192 Ca\n0.091976 0.453572 0.426390 Ca\n0.102567 0.915952 0.536762 Ca\n0.189813 0.378225 0.756000 Ca\n0.424782 0.548913 0.100934 Ca\n0.137421 0.001342 0.830998 Ca\n0.282068 0.079838 0.187336 Ca\n0.429744 0.181884 0.493617 Ca\n0.395587 0.533253 0.589944 Ca\n0.572042 0.871695 0.054013 Ca\n0.619660 0.353105 0.248108 Ca\n0.629260 0.995944 0.327710 Ca\n0.870084 0.386581 0.079971 Ca\n0.639933 0.506739 0.405018 Zr\n0.457639 0.126474 0.773473 Si\n0.537475 0.734341 0.910849 Si\n0.750044 0.350629 0.514656 Si\n0.670061 0.772155 0.660089 Si\n0.963564 0.156244 0.271731 Si\n0.936111 0.739924 0.422479 Si\n0.767398 0.196227 0.863827 Si\n0.781255 0.622139 0.010528 Si\n0.245701 0.352553 0.998315 Si\n0.228638 0.784796 0.144559 Si\n0.022696 0.312330 0.618606 Si\n0.991071 0.841780 0.716781 Si\n0.226045 0.143733 0.377857 Si\n0.293661 0.684634 0.464307 Si\n0.485578 0.247653 0.102593 Si\n0.512023 0.865421 0.223595 Si\n0.078164 0.270986 0.017655 O\n0.265077 0.184372 0.785920 O\n0.214722 0.804101 0.886719 O\n0.228559 0.477363 0.033702 O\n0.340021 0.808292 0.939617 O\n0.293762 0.377148 0.918460 O\n0.679172 0.221243 0.541048 O\n0.628882 0.685769 0.602194 O\n0.430581 0.982012 0.780128 O\n0.602715 0.727023 0.736302 O\n0.559993 0.166829 0.701146 O\n0.455548 0.610428 0.892389 O\n0.574612 0.155463 0.835548 O\n0.756532 0.184499 0.280977 O\n0.603375 0.705681 0.991100 O\n0.880621 0.843387 0.369167 O\n0.590388 0.449496 0.513863 O\n0.878125 0.070373 0.864375 O\n0.907691 0.771161 0.500802 O\n0.826942 0.361715 0.435697 O\n0.609469 0.906254 0.636838 O\n0.913802 0.395863 0.553958 O\n0.894925 0.772215 0.658208 O\n0.125808 0.584169 0.148533 O\n0.996444 0.018497 0.251271 O\n0.161164 0.411004 0.634447 O\n0.953546 0.774346 0.791452 O\n0.149753 0.668085 0.202153 O\n0.860087 0.284871 0.795432 O\n0.089369 0.233170 0.216321 O\n0.863781 0.605331 0.419123 O\n0.904377 0.972965 0.723146 O\n0.926737 0.398220 0.816804 O\n0.033917 0.176359 0.346655 O\n0.160774 0.728927 0.404309 O\n0.333717 0.065605 0.322267 O\n0.321265 0.784781 0.514908 O\n0.155286 0.206762 0.571424 O\n0.048939 0.853519 0.126733 O\n0.197717 0.569726 0.505908 O\n0.104167 0.088748 0.608139 O\n0.429314 0.279813 0.021049 O\n0.199013 0.841014 0.694178 O\n0.302470 0.866604 0.204550 O\n0.582621 0.365957 0.120913 O\n0.493001 0.819330 0.300800 O\n0.533237 0.353135 0.369517 O\n0.565244 0.005024 0.213242 O\n0.397445 0.447037 0.379950 O\n0.483537 0.650140 0.427996 O\n0.736180 0.595001 0.091032 O\n0.655520 0.147924 0.074462 O\n0.784525 0.495429 0.976846 O\n0.826009 0.175159 0.099686 O\n0.647766 0.802561 0.169333 O\n0.959264 0.691013 0.988271 O\n0.155107 0.035881 0.944800 F\n0.443964 0.452399 0.690369 F\n0.597321 0.042781 0.434512 F\n0.596053 0.454495 0.801910 F\n0.859042 0.436608 0.194403 F\n0.603173 0.977448 0.953607 F\n0.837032 0.997238 0.533593 F\n0.836906 0.520225 0.683447 F\n0.088617 0.495853 0.320026 F\n0.131394 0.013623 0.431085 F\n0.352569 0.009255 0.060677 F\n0.164447 0.563411 0.804158 F\n0.408328 0.487200 0.219740 F\n0.391932 0.005967 0.547247 F\n0.688015 0.548858 0.297961 F\n0.846133 0.949079 0.040654 F\n",
"nsites": 120,
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"elements": [
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],
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"formula_full": "Na2 Ca29 Zr1 Si16 O56 F16",
"formula_reduced": "Na2Ca29ZrSi16(O7F2)8",
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},
{
"id": "mp-978802",
"created_at": "2022-09-04T14:40:15.644749Z",
"structure_string": "Sm3 Pd1\n1.0\n4.791424 0.000000 0.000000\n0.000000 4.791424 0.000000\n0.000000 0.000000 4.791424\nSm Pd\n3 1\ndirect\n0.000000 0.500000 0.500000 Sm\n0.500000 0.000000 0.500000 Sm\n0.500000 0.500000 0.000000 Sm\n0.000000 0.000000 0.000000 Pd\n",
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