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{
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"results": [
{
"id": "mp-1227612",
"created_at": "2022-09-04T14:40:18.001250Z",
"structure_string": "La18 In10 Se42\n1.0\n8.434400 -9.369374 0.000000\n8.434400 9.369374 0.000000\n-1.973593 0.000000 12.451072\nLa In Se\n18 10 42\ndirect\n0.115768 0.880633 0.249411 La\n0.779896 0.543262 0.917775 La\n0.450338 0.216765 0.587293 La\n0.216765 0.587293 0.450338 La\n0.880633 0.249411 0.115768 La\n0.543262 0.917775 0.779896 La\n0.917775 0.779896 0.543262 La\n0.587293 0.450338 0.216765 La\n0.249411 0.115768 0.880633 La\n0.548981 0.783455 0.414279 La\n0.213950 0.451034 0.075979 La\n0.885320 0.118968 0.749105 La\n0.451034 0.075979 0.213950 La\n0.118968 0.749105 0.885320 La\n0.783455 0.414279 0.548981 La\n0.749105 0.885320 0.118968 La\n0.414279 0.548981 0.783455 La\n0.075979 0.213950 0.451034 La\n0.609205 0.276290 0.941980 In\n0.276290 0.941980 0.609205 In\n0.941980 0.609205 0.276290 In\n0.775628 0.109751 0.442003 In\n0.442003 0.775628 0.109751 In\n0.109751 0.442003 0.775628 In\n0.148552 0.148552 0.148552 In\n0.839935 0.839935 0.839935 In\n0.340034 0.340034 0.340034 In\n0.648473 0.648473 0.648473 In\n0.603124 0.442503 0.694995 Se\n0.259591 0.110908 0.349598 Se\n0.921036 0.765717 0.019789 Se\n0.765717 0.019789 0.921036 Se\n0.442503 0.694995 0.603124 Se\n0.110908 0.349598 0.259591 Se\n0.349598 0.259591 0.110908 Se\n0.019789 0.921036 0.765717 Se\n0.694995 0.603124 0.442503 Se\n0.719943 0.869069 0.630586 Se\n0.383121 0.538910 0.284397 Se\n0.057541 0.217896 0.965451 Se\n0.538910 0.284397 0.383121 Se\n0.217896 0.965451 0.057541 Se\n0.869069 0.630586 0.719943 Se\n0.965451 0.057541 0.217896 Se\n0.630586 0.719943 0.869069 Se\n0.284397 0.383121 0.538910 Se\n0.475743 0.145765 0.811242 Se\n0.145765 0.811242 0.475743 Se\n0.811242 0.475743 0.145765 Se\n0.975478 0.311851 0.645419 Se\n0.645419 0.975478 0.311851 Se\n0.311851 0.645419 0.975478 Se\n0.551964 0.469407 0.980030 Se\n0.219513 0.134782 0.643366 Se\n0.888941 0.804872 0.307025 Se\n0.804872 0.307025 0.888941 Se\n0.469407 0.980030 0.551964 Se\n0.134782 0.643366 0.219513 Se\n0.643366 0.219513 0.134782 Se\n0.307025 0.888941 0.804872 Se\n0.980030 0.551964 0.469407 Se\n0.943708 0.030231 0.526313 Se\n0.613505 0.697318 0.189923 Se\n0.281978 0.363283 0.853286 Se\n0.697318 0.189923 0.613505 Se\n0.363283 0.853286 0.281978 Se\n0.030231 0.526313 0.943708 Se\n0.853286 0.281978 0.363283 Se\n0.526313 0.943708 0.030231 Se\n0.189923 0.613505 0.697318 Se\n",
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"elements": [
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"In",
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],
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"density": 5.877006112715363,
"density_atomic": 0.035571037398357375,
"volume": 1967.8931265364927,
"volume_molar": 16.92989915519893,
"formula_full": "La18 In10 Se42",
"formula_reduced": "La9In5Se21",
"formula_anonymous": "A5B9C21",
"energy": -387.20398929,
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"updated_at": "2021-11-28T01:35:02.009000Z",
"spacegroup": 146
},
{
"id": "mp-686587",
"created_at": "2022-09-04T14:40:18.005019Z",
"structure_string": "Yb18 Fe12 S40\n1.0\n7.886436 0.000000 0.000000\n-3.892698 6.869009 0.000000\n-2.923903 -2.045410 32.034139\nYb Fe S\n18 12 40\ndirect\n0.494784 0.497291 0.997700 Yb\n0.270746 0.850135 0.204008 Yb\n0.410620 0.697464 0.099266 Yb\n0.074000 0.256160 0.404790 Yb\n0.804638 0.914214 0.198971 Yb\n0.192199 0.098764 0.298709 Yb\n0.701445 0.595797 0.299094 Yb\n0.873308 0.655807 0.605347 Yb\n0.602122 0.303403 0.401199 Yb\n0.992468 0.498364 0.499304 Yb\n0.501437 0.993810 0.499746 Yb\n0.677436 0.055042 0.806480 Yb\n0.402557 0.702884 0.601808 Yb\n0.791150 0.897233 0.701201 Yb\n0.299466 0.394588 0.700563 Yb\n0.205069 0.115191 0.804693 Yb\n0.099502 0.795981 0.900438 Yb\n0.983357 0.476614 0.000421 Yb\n0.299410 0.137830 0.033457 Fe\n0.491839 0.995860 0.997153 Fe\n0.279698 0.413809 0.201849 Fe\n0.483664 0.247409 0.170178 Fe\n0.878227 0.207643 0.603908 Fe\n0.078151 0.808226 0.403530 Fe\n0.284267 0.651555 0.368343 Fe\n0.084587 0.051255 0.568895 Fe\n0.611914 0.323406 0.891805 Fe\n0.692010 0.600015 0.805592 Fe\n0.882203 0.455004 0.771056 Fe\n0.694276 0.865400 0.960790 Fe\n0.636315 0.276949 0.043540 S\n0.228379 0.836154 0.042880 S\n0.129497 0.509356 0.155380 S\n0.199350 0.346454 0.049164 S\n0.475172 0.694705 0.243235 S\n0.578000 0.043408 0.150661 S\n0.693876 0.887508 0.031686 S\n0.048780 0.282566 0.241751 S\n0.923228 0.916679 0.357162 S\n0.586975 0.546947 0.153795 S\n0.983539 0.769060 0.249828 S\n0.162639 0.117823 0.156601 S\n0.269816 0.089651 0.444110 S\n0.389616 0.444052 0.351389 S\n0.478676 0.264361 0.240338 S\n0.845130 0.679395 0.442617 S\n0.723137 0.316161 0.557635 S\n0.379996 0.949493 0.352483 S\n0.787527 0.164785 0.451478 S\n0.946919 0.504666 0.356730 S\n0.189912 0.843534 0.552027 S\n0.070095 0.490011 0.644612 S\n0.273625 0.667076 0.439492 S\n0.645966 0.077949 0.643419 S\n0.519615 0.706624 0.762440 S\n0.180705 0.349619 0.552936 S\n0.588638 0.566101 0.652981 S\n0.746892 0.903853 0.557259 S\n0.872211 0.891356 0.846178 S\n0.988685 0.244454 0.754553 S\n0.072595 0.066526 0.640436 S\n0.471326 0.465089 0.853018 S\n0.989846 0.756798 0.756070 S\n0.302479 0.116361 0.961099 S\n0.545413 0.303087 0.759848 S\n0.423517 0.021562 0.861330 S\n0.774657 0.616126 0.944099 S\n0.872318 0.457676 0.845333 S\n0.728148 0.159508 0.946404 S\n0.340240 0.700366 0.953711 S\n",
"nsites": 70,
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"elements": [
"Yb",
"Fe",
"S"
],
"chemical_system": "Fe-S-Yb",
"density": 4.848992387950818,
"density_atomic": 0.040337605625204345,
"volume": 1735.3533734848545,
"volume_molar": 14.929346119238064,
"formula_full": "Yb18 Fe12 S40",
"formula_reduced": "Yb9(Fe3S10)2",
"formula_anonymous": "A6B9C20",
"energy": -380.87519675,
"energy_per_atom": -5.441074239285714,
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"updated_at": "2021-11-28T01:34:50.959000Z",
"spacegroup": 1
},
{
"id": "mp-1218475",
"created_at": "2022-09-04T14:40:18.021587Z",
"structure_string": "Sr4 Mg1 Ti1 Fe2 As2 O6\n1.0\n4.015363 0.000000 0.000000\n0.000000 4.015363 0.000000\n0.000000 0.000000 16.837343\nSr Mg Ti Fe As O\n4 1 1 2 2 6\ndirect\n0.000000 0.000000 0.791114 Sr\n0.500000 0.500000 0.194864 Sr\n0.000000 0.000000 0.599480 Sr\n0.500000 0.500000 0.426327 Sr\n0.500000 0.500000 0.683461 Mg\n0.000000 0.000000 0.311367 Ti\n0.000000 0.500000 0.004184 Fe\n0.500000 0.000000 0.004184 Fe\n0.500000 0.500000 0.908581 As\n0.000000 0.000000 0.105115 As\n0.000000 0.500000 0.703521 O\n0.500000 0.000000 0.703521 O\n0.500000 0.000000 0.293383 O\n0.000000 0.500000 0.293383 O\n0.500000 0.500000 0.559503 O\n0.000000 0.000000 0.418012 O\n",
"nsites": 16,
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"elements": [
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"Mg",
"Ti",
"Fe",
"As",
"O"
],
"chemical_system": "As-Fe-Mg-O-Sr-Ti",
"density": 4.772232743847063,
"density_atomic": 0.05893819045793367,
"volume": 271.4708387835521,
"volume_molar": 10.217722521186362,
"formula_full": "Sr4 Mg1 Ti1 Fe2 As2 O6",
"formula_reduced": "Sr4MgTiFe2(AsO3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -101.69731959,
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},
{
"id": "mp-754064",
"created_at": "2022-09-04T14:40:18.023415Z",
"structure_string": "Mn2 P4\n1.0\n2.726943 0.000000 0.000000\n0.000000 5.084945 0.000000\n0.000000 0.000000 5.779780\nMn P\n2 4\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.000000 0.171954 0.373244 P\n0.500000 0.328046 0.873244 P\n0.500000 0.671954 0.126756 P\n0.000000 0.828046 0.626756 P\n",
"nsites": 6,
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],
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"density": 4.843578698617817,
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"volume": 80.1444823025822,
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"formula_full": "Mn2 P4",
"formula_reduced": "MnP2",
"formula_anonymous": "AB2",
"energy": -42.57360634,
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{
"id": "mp-1181977",
"created_at": "2022-09-04T14:40:18.251275Z",
"structure_string": "Ca4 Ti8 O24\n1.0\n8.979032 0.000000 0.000000\n0.000000 5.225249 0.000000\n0.000000 0.017485 10.030469\nCa Ti O\n4 8 24\ndirect\n0.996211 0.507193 0.249614 Ca\n0.496211 0.992807 0.750386 Ca\n0.003789 0.492807 0.750386 Ca\n0.503789 0.007193 0.249614 Ca\n0.661873 0.507790 0.490498 Ti\n0.161873 0.992210 0.509502 Ti\n0.338127 0.492210 0.509502 Ti\n0.838127 0.007790 0.490498 Ti\n0.677331 0.500766 0.988440 Ti\n0.177331 0.999234 0.011560 Ti\n0.322669 0.499234 0.011560 Ti\n0.822669 0.000766 0.988440 Ti\n0.999429 0.870188 0.391479 O\n0.499429 0.629812 0.608521 O\n0.000571 0.129812 0.608521 O\n0.500571 0.370188 0.391479 O\n0.496134 0.358569 0.896501 O\n0.996134 0.141431 0.103499 O\n0.503866 0.641431 0.103499 O\n0.003866 0.858569 0.896501 O\n0.318286 0.188227 0.114603 O\n0.818286 0.311773 0.885397 O\n0.681714 0.811773 0.885397 O\n0.181714 0.688227 0.114603 O\n0.823094 0.675930 0.603687 O\n0.323094 0.824070 0.396313 O\n0.176906 0.324070 0.396313 O\n0.676906 0.175930 0.603687 O\n0.820115 0.330924 0.398093 O\n0.320115 0.169076 0.601907 O\n0.179885 0.669076 0.601907 O\n0.679885 0.830924 0.398093 O\n0.324806 0.813503 0.903630 O\n0.824806 0.686497 0.096370 O\n0.675194 0.186497 0.096370 O\n0.175194 0.313503 0.903630 O\n",
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"volume": 470.6063145200212,
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"formula_full": "Ca4 Ti8 O24",
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"spacegroup": 14
},
{
"id": "mp-756080",
"created_at": "2022-09-04T14:40:18.253271Z",
"structure_string": "Li1 Mn2 Fe3 O8\n1.0\n-3.016606 3.030980 4.214041\n3.016606 -3.030980 4.214041\n3.016606 3.030980 -4.214041\nLi Mn Fe O\n1 2 3 8\ndirect\n0.367682 0.867682 0.500000 Li\n0.255742 0.502135 0.753607 Mn\n0.748528 0.502135 0.246393 Mn\n0.748570 0.996018 0.247448 Fe\n0.748570 0.501121 0.752552 Fe\n0.129216 0.129216 0.000000 Fe\n0.508642 0.283342 0.774700 O\n0.508642 0.733942 0.225300 O\n0.502694 0.731029 0.771664 O\n0.959365 0.731029 0.228336 O\n0.541281 0.269287 0.271994 O\n0.997293 0.269287 0.728006 O\n0.991888 0.266947 0.275059 O\n0.991888 0.716830 0.724941 O\n",
"nsites": 14,
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"elements": [
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"Fe",
"O"
],
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"density": 4.442749563774298,
"density_atomic": 0.09083801312532615,
"volume": 154.1204999792837,
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"formula_full": "Li1 Mn2 Fe3 O8",
"formula_reduced": "LiMn2Fe3O8",
"formula_anonymous": "AB2C3D8",
"energy": -110.78747235,
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"spacegroup": 44
},
{
"id": "mp-755783",
"created_at": "2022-09-04T14:40:18.263965Z",
"structure_string": "Li4 Ti2 B4 O12\n1.0\n-4.992272 0.000000 0.000000\n-0.053196 -6.871194 0.000000\n0.350076 2.775342 7.575059\nLi Ti B O\n4 2 4 12\ndirect\n0.826725 0.921641 0.099824 Li\n0.628144 0.775558 0.398085 Li\n0.371856 0.224442 0.601915 Li\n0.173275 0.078359 0.900176 Li\n0.877602 0.589681 0.749842 Ti\n0.122398 0.410319 0.250158 Ti\n0.854783 0.190538 0.447563 B\n0.673376 0.345542 0.113176 B\n0.326624 0.654458 0.886824 B\n0.145217 0.809462 0.552437 B\n0.900899 0.733686 0.598904 O\n0.785029 0.535821 0.218222 O\n0.866087 0.197049 0.054725 O\n0.742979 0.329121 0.600467 O\n0.745276 0.011306 0.348187 O\n0.600199 0.687275 0.909410 O\n0.399801 0.312725 0.090590 O\n0.254724 0.988694 0.651813 O\n0.257021 0.670879 0.399533 O\n0.133913 0.802951 0.945275 O\n0.214971 0.464179 0.781778 O\n0.099101 0.266314 0.401096 O\n",
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"elements": [
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"volume": 259.84625967101294,
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"formula_full": "Li4 Ti2 B4 O12",
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"spacegroup": 2
},
{
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{
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{
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{
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}