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{
"id": "mp-19042",
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"structure_string": "Ca6 Mn4 O14\n1.0\n0.000013 -0.000004 -5.361439\n0.000200 -5.321748 -0.000004\n-9.745208 -2.660505 0.000023\nCa Mn O\n6 4 14\ndirect\n0.293405 0.755616 0.000010 Ca\n0.793406 0.244383 0.999989 Ca\n0.211838 0.569030 0.374416 Ca\n0.711829 0.056645 0.374403 Ca\n0.711831 0.430968 0.625579 Ca\n0.211820 0.943363 0.625592 Ca\n0.250285 0.152538 0.196282 Mn\n0.750286 0.651296 0.196282 Mn\n0.750266 0.847438 0.803725 Mn\n0.250267 0.348719 0.803725 Mn\n0.235776 0.318372 0.999997 O\n0.735774 0.681633 0.999993 O\n0.043418 0.040230 0.831797 O\n0.543419 0.127880 0.831756 O\n0.543419 0.959769 0.168204 O\n0.043418 0.872119 0.168243 O\n0.958809 0.567716 0.777648 O\n0.458813 0.654520 0.777625 O\n0.458814 0.432280 0.222354 O\n0.958814 0.345484 0.222376 O\n0.261063 0.394604 0.608273 O\n0.761080 0.996936 0.608273 O\n0.761068 0.605400 0.391729 O\n0.261082 0.003058 0.391730 O\n",
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{
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"structure_string": "K2 Se1\n1.0\n0.000000 3.878633 3.878633\n3.878633 0.000000 3.878633\n3.878633 3.878633 0.000000\nK Se\n2 1\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Se\n",
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"spacegroup": 225
},
{
"id": "mp-638469",
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"structure_string": "Ba2 C4 S4 O12 F12\n1.0\n2.490132 11.133265 0.000000\n-2.490132 11.133265 0.000000\n0.000000 2.547599 9.472815\nBa C S O F\n2 4 4 12 12\ndirect\n0.033511 0.966489 0.250000 Ba\n0.966489 0.033511 0.750000 Ba\n0.569687 0.771200 0.939534 C\n0.771200 0.569687 0.439534 C\n0.430313 0.228800 0.060466 C\n0.228800 0.430313 0.560466 C\n0.584026 0.590285 0.464750 S\n0.409715 0.415974 0.035250 S\n0.590285 0.584026 0.964750 S\n0.415974 0.409715 0.535250 S\n0.226081 0.597793 0.151047 O\n0.698337 0.193543 0.039390 O\n0.193543 0.698337 0.539390 O\n0.402207 0.773919 0.348953 O\n0.301663 0.806457 0.960610 O\n0.597793 0.226081 0.651047 O\n0.773919 0.402207 0.848953 O\n0.306438 0.554061 0.893886 O\n0.445939 0.693562 0.606114 O\n0.806457 0.301663 0.460610 O\n0.693562 0.445939 0.106114 O\n0.554061 0.306438 0.393886 O\n0.592005 0.820764 0.445070 F\n0.531160 0.086197 0.186927 F\n0.179236 0.407995 0.054930 F\n0.050471 0.600720 0.456990 F\n0.600720 0.050471 0.956990 F\n0.913803 0.468840 0.313073 F\n0.399280 0.949529 0.043010 F\n0.468840 0.913803 0.813073 F\n0.820764 0.592005 0.945070 F\n0.086197 0.531160 0.686927 F\n0.949529 0.399280 0.543010 F\n0.407995 0.179236 0.554930 F\n",
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{
"id": "mp-13831",
"created_at": "2022-09-04T14:45:58.328706Z",
"structure_string": "Ba8 Cd8 Ge8 S32\n1.0\n0.000000 10.820119 11.121099\n6.474414 0.000000 11.121099\n6.474414 10.820119 0.000000\nBa Cd Ge S\n8 8 8 32\ndirect\n0.248623 0.748325 0.243426 Ba\n0.759627 0.243426 0.748325 Ba\n0.006574 0.490373 0.001377 Ba\n0.501675 0.001377 0.490373 Ba\n0.259417 0.740583 0.740583 Ba\n0.509417 0.990583 0.990583 Ba\n0.748599 0.251401 0.251401 Ba\n0.998599 0.501401 0.501401 Ba\n0.487459 0.264570 0.734299 Cd\n0.513672 0.734299 0.264570 Cd\n0.515701 0.736328 0.762541 Cd\n0.985430 0.762541 0.736328 Cd\n0.920269 0.828942 0.230647 Cd\n0.020143 0.230647 0.828942 Cd\n0.019353 0.229857 0.329731 Cd\n0.421058 0.329731 0.229857 Cd\n0.349501 0.400443 0.515011 Ge\n0.735045 0.515011 0.400443 Ge\n0.734989 0.514955 0.900499 Ge\n0.849557 0.900499 0.514955 Ge\n0.237348 0.013228 0.983080 Ge\n0.766344 0.983080 0.013228 Ge\n0.266920 0.483656 0.012652 Ge\n0.236772 0.012652 0.483656 Ge\n0.942867 0.967159 0.320404 S\n0.769569 0.320404 0.967159 S\n0.929596 0.480431 0.307133 S\n0.282841 0.307133 0.480431 S\n0.427724 0.983652 0.802417 S\n0.786207 0.802417 0.983652 S\n0.447583 0.463793 0.822276 S\n0.266348 0.822276 0.463793 S\n0.085429 0.665062 0.017063 S\n0.232445 0.017063 0.665062 S\n0.232937 0.017555 0.164571 S\n0.584938 0.164571 0.017555 S\n0.025233 0.724937 0.521920 S\n0.727910 0.521920 0.724937 S\n0.728080 0.522090 0.224767 S\n0.525063 0.224767 0.522090 S\n0.205025 0.542318 0.707730 S\n0.544927 0.707730 0.542318 S\n0.542270 0.705073 0.044975 S\n0.707682 0.044975 0.705073 S\n0.225257 0.522917 0.205842 S\n0.045984 0.205842 0.522917 S\n0.044158 0.204016 0.024743 S\n0.727083 0.024743 0.204016 S\n0.947733 0.961010 0.821845 S\n0.269412 0.821845 0.961010 S\n0.428155 0.980588 0.302267 S\n0.288990 0.302267 0.980588 S\n0.780970 0.807869 0.482900 S\n0.928261 0.482900 0.807869 S\n0.767100 0.321739 0.469030 S\n0.442131 0.469030 0.321739 S\n",
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"formula_full": "Ba8 Cd8 Ge8 S32",
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"energy": -263.74168917,
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{
"id": "mp-1200083",
"created_at": "2022-09-04T14:45:58.370437Z",
"structure_string": "Rb8 Mo10 H8 Se4 O46\n1.0\n0.000000 -10.474204 0.000000\n-9.669565 5.237102 2.941069\n0.003514 0.000000 -12.410828\nRb Mo H Se O\n8 10 8 4 46\ndirect\n0.167104 0.373750 0.906844 Rb\n0.793355 0.626250 0.093156 Rb\n0.765277 0.655996 0.728731 Rb\n0.109281 0.344004 0.271269 Rb\n0.347124 0.641702 0.593209 Rb\n0.705422 0.358298 0.406791 Rb\n0.753012 0.023935 0.746611 Rb\n0.729078 0.976065 0.253389 Rb\n0.399509 0.000000 0.500000 Mo\n0.351617 0.288786 0.599230 Mo\n0.062831 0.711214 0.400770 Mo\n0.994015 0.194101 0.536278 Mo\n0.799914 0.805899 0.463722 Mo\n0.514894 0.804943 0.945230 Mo\n0.709952 0.195057 0.054770 Mo\n0.106558 0.000000 0.000000 Mo\n0.439979 0.283748 0.118499 Mo\n0.156231 0.716252 0.881501 Mo\n0.866684 0.393932 0.657480 H\n0.472752 0.606068 0.342520 H\n0.728485 0.382825 0.711539 H\n0.345659 0.617175 0.288461 H\n0.130854 0.583586 0.168197 H\n0.547269 0.416414 0.831803 H\n0.282337 0.646871 0.127163 H\n0.635465 0.353129 0.872837 H\n0.114485 0.984997 0.668238 Se\n0.129489 0.015003 0.331762 Se\n0.365288 0.961469 0.161178 Se\n0.403819 0.038531 0.838822 Se\n0.535568 0.067132 0.417734 O\n0.468436 0.932868 0.582266 O\n0.422163 0.161669 0.618613 O\n0.260494 0.838331 0.381387 O\n0.494240 0.402635 0.544384 O\n0.091605 0.597365 0.455616 O\n0.199874 0.325305 0.546287 O\n0.874569 0.674695 0.453713 O\n0.413070 0.396182 0.060495 O\n0.016888 0.603818 0.939505 O\n0.655976 0.000000 0.000000 O\n0.117505 0.629964 0.737809 O\n0.487541 0.370036 0.262191 O\n0.562465 0.768820 0.808635 O\n0.793644 0.231180 0.191365 O\n0.217772 0.884253 0.055057 O\n0.333519 0.115747 0.944943 O\n0.486597 0.111537 0.126807 O\n0.375060 0.888463 0.873193 O\n0.174969 0.890273 0.567679 O\n0.284696 0.109727 0.432321 O\n0.135455 0.120785 0.614396 O\n0.014669 0.879215 0.385604 O\n0.931232 0.887991 0.643115 O\n0.043241 0.112009 0.356885 O\n0.445104 0.859209 0.123571 O\n0.585895 0.140791 0.876429 O\n0.384020 0.378925 0.743318 O\n0.005095 0.621075 0.256682 O\n0.916439 0.257586 0.457218 O\n0.658853 0.742414 0.542782 O\n0.591464 0.731892 0.013825 O\n0.859571 0.268108 0.986175 O\n0.846853 0.000000 0.500000 O\n0.637916 0.328648 0.078714 O\n0.309268 0.671352 0.921286 O\n0.961932 0.254523 0.673429 O\n0.707409 0.745477 0.326571 O\n0.044844 0.082511 0.928571 O\n0.962333 0.917489 0.071429 O\n0.236761 0.152782 0.129465 O\n0.083979 0.847218 0.870535 O\n0.213230 0.565686 0.148260 O\n0.647544 0.434314 0.851740 O\n0.776928 0.397524 0.644574 O\n0.379404 0.602476 0.355426 O\n",
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{
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{
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{
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"structure_string": "Ba12 Ce8 C20 O60 F8\n1.0\n5.325875 0.000000 0.000000\n0.000000 13.967986 0.000000\n0.000000 1.830629 21.130486\nBa Ce C O F\n12 8 20 60 8\ndirect\n0.999187 0.592573 0.813450 Ba\n0.999187 0.407427 0.186550 Ba\n0.988518 0.897271 0.693198 Ba\n0.495178 0.905112 0.191918 Ba\n0.988518 0.102729 0.306802 Ba\n0.479334 0.596498 0.315479 Ba\n0.495178 0.094888 0.808082 Ba\n0.518405 0.500000 0.000000 Ba\n0.009332 0.500000 0.500000 Ba\n0.481126 0.000000 0.500000 Ba\n0.479334 0.403502 0.684521 Ba\n0.997976 0.000000 0.000000 Ba\n0.991878 0.790160 0.395295 Ce\n0.494581 0.214911 0.106360 Ce\n0.997353 0.683241 0.099824 Ce\n0.504019 0.684790 0.600738 Ce\n0.494581 0.785089 0.893640 Ce\n0.997353 0.316759 0.900176 Ce\n0.991878 0.209840 0.604705 Ce\n0.504019 0.315210 0.399262 Ce\n0.498893 0.221150 0.246996 C\n0.498893 0.778850 0.753004 C\n0.002184 0.399234 0.338202 C\n0.002184 0.600766 0.661798 C\n0.997176 0.303798 0.044096 C\n0.998659 0.229782 0.745285 C\n0.002828 0.148221 0.450910 C\n0.499250 0.403622 0.839948 C\n0.501963 0.292804 0.540013 C\n0.997176 0.696202 0.955904 C\n0.998659 0.770218 0.254715 C\n0.501449 0.038901 0.651507 C\n0.497793 0.857269 0.047757 C\n0.998890 0.043602 0.149279 C\n0.501449 0.961099 0.348493 C\n0.501963 0.707196 0.459987 C\n0.998890 0.956398 0.850721 C\n0.499250 0.596378 0.160052 C\n0.002828 0.851779 0.549090 C\n0.497793 0.142731 0.952243 C\n0.703676 0.780981 0.786595 O\n0.297404 0.943223 0.380888 O\n0.713479 0.697731 0.490221 O\n0.784024 0.938268 0.878336 O\n0.703676 0.219019 0.213405 O\n0.993663 0.271924 0.103230 O\n0.285960 0.225786 0.217073 O\n0.713479 0.302269 0.509779 O\n0.500432 0.631979 0.101055 O\n0.500432 0.368021 0.898945 O\n0.006220 0.998462 0.204971 O\n0.709142 0.576482 0.188727 O\n0.786097 0.242171 0.716219 O\n0.283068 0.848540 0.077004 O\n0.501604 0.257898 0.598599 O\n0.788435 0.685011 0.987261 O\n0.285745 0.586667 0.189429 O\n0.719674 0.062714 0.626659 O\n0.004644 0.365236 0.397201 O\n0.013223 0.775632 0.193646 O\n0.208788 0.319001 0.014961 O\n0.198924 0.219705 0.710987 O\n0.285960 0.774214 0.782927 O\n0.792899 0.162908 0.420568 O\n0.705963 0.157796 0.920750 O\n0.709142 0.423518 0.811273 O\n0.501604 0.742102 0.401401 O\n0.297404 0.056777 0.619112 O\n0.198924 0.780295 0.289013 O\n0.006220 0.001538 0.795029 O\n0.788473 0.581572 0.689378 O\n0.002974 0.883449 0.489585 O\n0.788435 0.314989 0.012739 O\n0.492349 0.992811 0.707031 O\n0.208788 0.680999 0.985039 O\n0.002974 0.116551 0.510415 O\n0.293637 0.686660 0.489511 O\n0.503876 0.887393 0.988275 O\n0.786097 0.757829 0.283781 O\n0.215246 0.159733 0.421079 O\n0.293637 0.313340 0.510489 O\n0.285745 0.413333 0.810571 O\n0.213773 0.589303 0.692172 O\n0.206807 0.935101 0.881415 O\n0.788473 0.418428 0.310622 O\n0.719674 0.937286 0.373341 O\n0.510097 0.785372 0.692106 O\n0.784024 0.061732 0.121664 O\n0.215246 0.840267 0.578921 O\n0.206807 0.064899 0.118585 O\n0.004644 0.634764 0.602799 O\n0.705963 0.842204 0.079250 O\n0.993663 0.728076 0.896770 O\n0.510097 0.214628 0.307894 O\n0.792899 0.837092 0.579432 O\n0.013223 0.224368 0.806354 O\n0.492349 0.007189 0.292969 O\n0.283068 0.151460 0.922996 O\n0.213773 0.410697 0.307828 O\n0.503876 0.112607 0.011725 O\n0.486821 0.386598 0.128484 F\n0.493503 0.484124 0.426333 F\n0.007477 0.380801 0.620628 F\n0.493503 0.515876 0.573667 F\n0.990352 0.520732 0.074382 F\n0.486821 0.613402 0.871516 F\n0.007477 0.619199 0.379372 F\n0.990352 0.479268 0.925618 F\n",
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"elements": [
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],
"chemical_system": "Ba-C-Ce-F-O",
"density": 4.35330685942764,
"density_atomic": 0.06870518435875932,
"volume": 1571.9337777489122,
"volume_molar": 8.765191180557876,
"formula_full": "Ba12 Ce8 C20 O60 F8",
"formula_reduced": "Ba3Ce2C5O15F2",
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"updated_at": "2021-11-28T01:37:17.396000Z",
"spacegroup": 3
},
{
"id": "mp-15624",
"created_at": "2022-09-04T14:45:58.441678Z",
"structure_string": "Sr4 Sb2\n1.0\n-2.533601 2.533601 8.925853\n2.533601 -2.533601 8.925853\n2.533601 2.533601 -8.925853\nSr Sb\n4 2\ndirect\n0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.322034 0.322034 0.000000 Sr\n0.677966 0.677966 0.000000 Sr\n0.134948 0.134948 0.000000 Sb\n0.865052 0.865052 0.000000 Sb\n",
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"elements": [
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"density": 4.303773205609331,
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"volume": 229.18498685637653,
"volume_molar": 23.003070848797492,
"formula_full": "Sr4 Sb2",
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"updated_at": "2021-11-28T01:37:11.960000Z",
"spacegroup": 139
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{
"id": "mp-1072114",
"created_at": "2022-09-04T14:45:58.356673Z",
"structure_string": "Ho2 O2 F2\n1.0\n6.422564 -1.901514 0.000000\n6.422564 1.901514 0.000000\n5.859587 0.000000 3.245046\nHo O F\n2 2 2\ndirect\n0.259197 0.259197 0.259197 Ho\n0.740803 0.740803 0.740803 Ho\n0.378380 0.378380 0.378380 O\n0.621620 0.621620 0.621620 O\n0.130203 0.130203 0.130203 F\n0.869797 0.869797 0.869797 F\n",
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{
"id": "mp-1339",
"created_at": "2022-09-04T14:45:59.952385Z",
"structure_string": "Nb1 Ir3\n1.0\n3.931438 0.000000 0.000000\n0.000000 3.931438 0.000000\n0.000000 0.000000 3.931438\nNb Ir\n1 3\ndirect\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.500000 0.500000 Ir\n",
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"volume": 60.76511068145432,
"volume_molar": 9.148401245517435,
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]
}