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{
"id": "mp-1102824",
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"structure_string": "K2 P2 O8\n1.0\n-4.137230 4.137230 3.489079\n4.137230 -4.137230 3.489079\n4.137230 4.137230 -3.489079\nK P O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.250000 0.750000 0.500000 P\n0.000000 0.000000 0.000000 P\n0.283270 0.833464 0.312252 O\n0.966730 0.778982 0.050193 O\n0.521212 0.971018 0.687748 O\n0.728788 0.916536 0.949807 O\n0.166536 0.478788 0.449807 O\n0.083464 0.033270 0.812252 O\n0.028982 0.716730 0.550193 O\n0.221018 0.271212 0.187748 O\n",
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{
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{
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"structure_string": "Tb2 Si3\n1.0\n-1.949808 2.011415 6.890819\n1.949808 -2.011415 6.890819\n1.949808 2.011415 -6.890819\nTb Si\n2 3\ndirect\n0.126955 0.626955 0.500000 Tb\n0.373119 0.373119 0.000000 Tb\n0.701335 0.201335 0.500000 Si\n0.801165 0.801165 0.000000 Si\n0.532226 0.032226 0.500000 Si\n",
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"formula_full": "Tb2 Si3",
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{
"id": "mp-1199886",
"created_at": "2022-09-04T14:48:19.613795Z",
"structure_string": "Sn4 Mo30 Se38\n1.0\n19.384860 -4.915972 0.000000\n19.384860 4.915972 0.000000\n18.138177 0.000000 8.422952\nSn Mo Se\n4 30 38\ndirect\n0.883709 0.883709 0.883709 Sn\n0.383709 0.383709 0.383709 Sn\n0.116291 0.116291 0.116291 Sn\n0.616291 0.616291 0.616291 Sn\n0.813248 0.999855 0.127161 Mo\n0.127161 0.813248 0.999855 Mo\n0.999855 0.127161 0.813248 Mo\n0.627161 0.499855 0.313248 Mo\n0.313248 0.627161 0.499855 Mo\n0.499855 0.313248 0.627161 Mo\n0.186752 0.000145 0.872839 Mo\n0.872839 0.186752 0.000145 Mo\n0.000145 0.872839 0.186752 Mo\n0.372839 0.500145 0.686752 Mo\n0.686752 0.372839 0.500145 Mo\n0.500145 0.686752 0.372839 Mo\n0.640329 0.777474 0.950449 Mo\n0.950449 0.640329 0.777474 Mo\n0.777474 0.950449 0.640329 Mo\n0.450449 0.277474 0.140329 Mo\n0.140329 0.450449 0.277474 Mo\n0.277474 0.140329 0.450449 Mo\n0.359671 0.222526 0.049551 Mo\n0.049551 0.359671 0.222526 Mo\n0.222526 0.049551 0.359671 Mo\n0.549551 0.722526 0.859671 Mo\n0.859671 0.549551 0.722526 Mo\n0.722526 0.859671 0.549551 Mo\n0.590561 0.909439 0.750000 Mo\n0.750000 0.590561 0.909439 Mo\n0.909439 0.750000 0.590561 Mo\n0.250000 0.409439 0.090561 Mo\n0.090561 0.250000 0.409439 Mo\n0.409439 0.090561 0.250000 Mo\n0.942304 0.699306 0.306763 Se\n0.306763 0.942304 0.699306 Se\n0.699306 0.306763 0.942304 Se\n0.806763 0.199306 0.442304 Se\n0.442304 0.806763 0.199306 Se\n0.199306 0.442304 0.806763 Se\n0.057696 0.300694 0.693237 Se\n0.693237 0.057696 0.300694 Se\n0.300694 0.693237 0.057696 Se\n0.193237 0.800694 0.557696 Se\n0.557696 0.193237 0.800694 Se\n0.800694 0.557696 0.193237 Se\n0.453397 0.077917 0.826606 Se\n0.826606 0.453397 0.077917 Se\n0.077917 0.826606 0.453397 Se\n0.326606 0.577917 0.953397 Se\n0.953397 0.326606 0.577917 Se\n0.577917 0.953397 0.326606 Se\n0.546603 0.922083 0.173394 Se\n0.173394 0.546603 0.922083 Se\n0.922083 0.173394 0.546603 Se\n0.673394 0.422083 0.046603 Se\n0.046603 0.673394 0.422083 Se\n0.422083 0.046603 0.673394 Se\n0.057038 0.442962 0.750000 Se\n0.750000 0.057038 0.442962 Se\n0.442962 0.750000 0.057038 Se\n0.250000 0.942962 0.557038 Se\n0.557038 0.250000 0.942962 Se\n0.942962 0.557038 0.250000 Se\n0.944302 0.944302 0.944302 Se\n0.444302 0.444302 0.444302 Se\n0.055698 0.055698 0.055698 Se\n0.555698 0.555698 0.555698 Se\n0.825214 0.825214 0.825214 Se\n0.325214 0.325214 0.325214 Se\n0.174786 0.174786 0.174786 Se\n0.674786 0.674786 0.674786 Se\n",
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"density": 6.571993238671073,
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"volume": 1605.337648301934,
"volume_molar": 13.427179563057805,
"formula_full": "Sn4 Mo30 Se38",
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"formula_anonymous": "A2B15C19",
"energy": -525.42405882,
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"spacegroup": 167
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{
"id": "mp-1212027",
"created_at": "2022-09-04T14:48:19.432055Z",
"structure_string": "La8 Mg2 Si8 C8 O44\n1.0\n5.550576 0.000000 0.000000\n0.000000 11.919186 0.000000\n0.000000 6.158446 12.946823\nLa Mg Si C O\n8 2 8 8 44\ndirect\n0.034486 0.757947 0.549945 La\n0.965514 0.242053 0.450055 La\n0.534486 0.242053 0.950055 La\n0.465514 0.757947 0.049945 La\n0.008600 0.234833 0.737472 La\n0.991400 0.765167 0.262528 La\n0.508600 0.765167 0.762528 La\n0.491400 0.234833 0.237472 La\n0.500000 0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.994419 0.947603 0.662595 Si\n0.005581 0.052397 0.337405 Si\n0.494419 0.052397 0.837405 Si\n0.505581 0.947603 0.162595 Si\n0.999131 0.761113 0.909780 Si\n0.000869 0.238887 0.090220 Si\n0.499131 0.238887 0.590220 Si\n0.500869 0.761113 0.409780 Si\n0.336940 0.461602 0.011474 C\n0.663060 0.538398 0.988526 C\n0.836940 0.538398 0.488526 C\n0.163060 0.461602 0.511474 C\n0.014675 0.408301 0.835753 C\n0.985325 0.591699 0.164247 C\n0.514675 0.591699 0.664247 C\n0.485325 0.408301 0.335753 C\n0.991320 0.832979 0.981651 O\n0.008680 0.167021 0.018349 O\n0.491320 0.167021 0.518349 O\n0.508680 0.832979 0.481651 O\n0.236175 0.339055 0.557207 O\n0.763825 0.660945 0.442793 O\n0.736175 0.660945 0.942793 O\n0.263825 0.339055 0.057207 O\n0.776764 0.913176 0.602258 O\n0.223236 0.086824 0.397742 O\n0.276764 0.086824 0.897742 O\n0.723236 0.913176 0.102258 O\n0.933039 0.844059 0.785770 O\n0.066961 0.155941 0.214230 O\n0.433039 0.155941 0.714230 O\n0.566961 0.844059 0.285770 O\n0.254487 0.697512 0.916245 O\n0.745513 0.302488 0.083755 O\n0.754487 0.302488 0.583755 O\n0.245513 0.697512 0.416245 O\n0.244275 0.899889 0.628188 O\n0.755725 0.100111 0.371812 O\n0.744275 0.100111 0.871812 O\n0.255725 0.899889 0.128188 O\n0.217795 0.357481 0.821203 O\n0.782205 0.642519 0.178797 O\n0.717795 0.642519 0.678797 O\n0.282205 0.357481 0.321203 O\n0.499790 0.909998 0.856167 O\n0.500210 0.090002 0.143833 O\n0.999790 0.090002 0.643833 O\n0.000210 0.909998 0.356167 O\n0.505478 0.511689 0.631773 O\n0.494522 0.488311 0.368227 O\n0.005478 0.488311 0.868227 O\n0.994522 0.511689 0.131773 O\n0.009633 0.504033 0.568591 O\n0.990367 0.495967 0.431409 O\n0.509633 0.495967 0.931409 O\n0.490367 0.504033 0.068591 O\n0.314627 0.639933 0.686762 O\n0.685373 0.360067 0.313238 O\n0.814627 0.360067 0.813238 O\n0.185373 0.639933 0.186762 O\n",
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"formula_full": "La8 Mg2 Si8 C8 O44",
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{
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{
"id": "mp-1111253",
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"structure_string": "Na2 Al1 Hg1 F6\n1.0\n0.000000 4.317932 4.317932\n4.317932 0.000000 4.317932\n4.317932 4.317932 0.000000\nNa Al Hg F\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 Al\n0.500000 0.500000 0.500000 Hg\n0.788347 0.211653 0.211653 F\n0.211653 0.211653 0.788347 F\n0.211653 0.788347 0.788347 F\n0.211653 0.788347 0.211653 F\n0.788347 0.211653 0.788347 F\n0.788347 0.788347 0.211653 F\n",
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{
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{
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{
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"structure_string": "Sb16 Xe8 Cl8 F88\n1.0\n7.560516 0.000000 0.000000\n0.000000 17.796130 0.000000\n0.000000 0.000000 18.336855\nSb Xe Cl F\n16 8 8 88\ndirect\n0.143295 0.413394 0.831483 Sb\n0.856705 0.913394 0.168517 Sb\n0.643295 0.913394 0.668517 Sb\n0.356705 0.413394 0.331483 Sb\n0.555095 0.385101 0.700822 Sb\n0.444905 0.885101 0.299178 Sb\n0.055095 0.885101 0.799178 Sb\n0.944905 0.385101 0.200822 Sb\n0.448566 0.158011 0.531157 Sb\n0.551434 0.658011 0.468843 Sb\n0.948566 0.658011 0.968843 Sb\n0.051434 0.158011 0.031157 Sb\n0.865491 0.136675 0.402667 Sb\n0.134509 0.636675 0.597333 Sb\n0.365491 0.636675 0.097333 Sb\n0.634509 0.136675 0.902667 Sb\n0.658412 0.393761 0.976917 Xe\n0.341588 0.893761 0.023083 Xe\n0.158412 0.893761 0.523083 Xe\n0.841588 0.393761 0.476917 Xe\n0.341053 0.159882 0.256095 Xe\n0.658947 0.659882 0.743905 Xe\n0.841053 0.659882 0.243905 Xe\n0.158947 0.159882 0.756095 Xe\n0.395758 0.382338 0.045196 Cl\n0.604242 0.882338 0.954804 Cl\n0.895758 0.882338 0.454804 Cl\n0.104242 0.382338 0.545196 Cl\n0.604871 0.157741 0.187476 Cl\n0.395129 0.657741 0.812524 Cl\n0.104871 0.657741 0.312524 Cl\n0.895129 0.157741 0.687476 Cl\n0.272956 0.482574 0.889314 F\n0.727044 0.982574 0.110686 F\n0.772956 0.982574 0.610686 F\n0.227044 0.482574 0.389314 F\n0.020538 0.493675 0.786963 F\n0.979462 0.993675 0.213037 F\n0.520538 0.993675 0.713037 F\n0.479462 0.493675 0.286963 F\n0.045740 0.343813 0.764247 F\n0.954260 0.843813 0.235753 F\n0.545740 0.843813 0.735753 F\n0.454260 0.343813 0.264247 F\n0.336527 0.431102 0.752965 F\n0.663473 0.931102 0.247035 F\n0.836527 0.931102 0.747035 F\n0.163473 0.431102 0.252965 F\n0.286671 0.334456 0.868858 F\n0.713329 0.834456 0.131142 F\n0.786671 0.834456 0.631142 F\n0.213329 0.334456 0.368858 F\n0.964618 0.396933 0.904957 F\n0.035382 0.896933 0.095043 F\n0.464618 0.896933 0.595043 F\n0.535382 0.396933 0.404957 F\n0.419096 0.393600 0.613186 F\n0.580904 0.893600 0.386814 F\n0.919096 0.893600 0.886814 F\n0.080904 0.393600 0.113186 F\n0.752517 0.344262 0.651287 F\n0.247483 0.844262 0.348713 F\n0.252517 0.844262 0.848713 F\n0.747483 0.344262 0.151287 F\n0.657989 0.384478 0.795370 F\n0.342011 0.884478 0.204630 F\n0.157989 0.884478 0.704630 F\n0.842011 0.384478 0.295370 F\n0.629848 0.486146 0.688413 F\n0.370152 0.986146 0.311587 F\n0.129848 0.986146 0.811587 F\n0.870152 0.486146 0.188413 F\n0.452207 0.289525 0.718713 F\n0.547793 0.789525 0.281287 F\n0.952207 0.789525 0.781287 F\n0.047793 0.289525 0.218713 F\n0.351908 0.157390 0.435548 F\n0.648092 0.657390 0.564452 F\n0.851908 0.657390 0.064452 F\n0.148092 0.157390 0.935548 F\n0.242581 0.193035 0.578990 F\n0.757419 0.693035 0.421010 F\n0.742581 0.693035 0.921010 F\n0.257419 0.193035 0.078990 F\n0.678687 0.118052 0.483026 F\n0.321313 0.618052 0.516974 F\n0.178687 0.618052 0.016974 F\n0.821313 0.118052 0.983026 F\n0.579393 0.152140 0.620348 F\n0.420607 0.652140 0.379652 F\n0.079393 0.652140 0.879652 F\n0.920607 0.152140 0.120348 F\n0.540214 0.255875 0.514741 F\n0.459786 0.755875 0.485259 F\n0.040214 0.755875 0.985259 F\n0.959786 0.255875 0.014741 F\n0.386866 0.055107 0.541788 F\n0.613134 0.555107 0.458212 F\n0.886866 0.555107 0.958212 F\n0.113134 0.055107 0.041788 F\n0.749288 0.060191 0.349527 F\n0.250712 0.560191 0.650473 F\n0.249288 0.560191 0.150473 F\n0.750712 0.060191 0.849527 F\n0.956501 0.212791 0.464474 F\n0.043499 0.712791 0.535526 F\n0.456501 0.712791 0.035526 F\n0.543499 0.212791 0.964474 F\n0.000390 0.063104 0.452411 F\n0.999610 0.563104 0.547589 F\n0.500390 0.563104 0.047589 F\n0.499610 0.063104 0.952411 F\n0.709787 0.209104 0.361689 F\n0.290213 0.709104 0.638311 F\n0.209787 0.709104 0.138311 F\n0.790213 0.209104 0.861689 F\n0.040307 0.152136 0.327312 F\n0.959693 0.652136 0.672688 F\n0.540307 0.652136 0.172688 F\n0.459693 0.152136 0.827312 F\n",
"nsites": 120,
"nelements": 4,
"elements": [
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],
"chemical_system": "Cl-F-Sb-Xe",
"density": 3.3342805964838087,
"density_atomic": 0.048638412188678815,
"volume": 2467.1858023344657,
"volume_molar": 12.381450152276408,
"formula_full": "Sb16 Xe8 Cl8 F88",
"formula_reduced": "Sb2XeClF11",
"formula_anonymous": "ABC2D11",
"energy": -510.50426508,
"energy_per_atom": -4.254202209,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -469.84826508,
"band_gap": 2.1165000000000003,
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"updated_at": "2021-11-28T01:39:12.591000Z",
"spacegroup": 33
},
{
"id": "mp-567545",
"created_at": "2022-09-04T14:48:19.556345Z",
"structure_string": "K1 In6 Au4\n1.0\n4.147090 -7.182971 0.000000\n4.147090 7.182971 0.000000\n0.000000 0.000000 4.506268\nK In Au\n1 6 4\ndirect\n0.000000 0.000000 0.000000 K\n0.931325 0.465663 0.000000 In\n0.196561 0.803439 0.500000 In\n0.534337 0.068675 0.000000 In\n0.534337 0.465663 0.000000 In\n0.196561 0.393121 0.500000 In\n0.606879 0.803439 0.500000 In\n0.409322 0.204661 0.500000 Au\n0.795339 0.204661 0.500000 Au\n0.795339 0.590678 0.500000 Au\n0.333333 0.666667 0.000000 Au\n",
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],
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"density": 9.37599155540384,
"density_atomic": 0.040973031643392194,
"volume": 268.4692725629443,
"volume_molar": 14.697815900989603,
"formula_full": "K1 In6 Au4",
"formula_reduced": "K(In3Au2)2",
"formula_anonymous": "AB4C6",
"energy": -33.61514918,
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"updated_at": "2021-11-28T01:38:50.254000Z",
"spacegroup": 187
},
{
"id": "mp-1205578",
"created_at": "2022-09-04T14:48:21.809415Z",
"structure_string": "Nd2 Si2 Os4 C2\n1.0\n1.988525 -5.572516 0.000000\n1.988525 5.572516 0.000000\n0.000000 0.000000 7.214461\nNd Si Os C\n2 2 4 2\ndirect\n0.548988 0.451012 0.250000 Nd\n0.451012 0.548988 0.750000 Nd\n0.270500 0.729500 0.250000 Si\n0.729500 0.270500 0.750000 Si\n0.834089 0.165911 0.059875 Os\n0.165911 0.834089 0.940125 Os\n0.165911 0.834089 0.559875 Os\n0.834089 0.165911 0.440125 Os\n0.000000 0.000000 0.000000 C\n0.000000 0.000000 0.500000 C\n",
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"elements": [
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"Os",
"C"
],
"chemical_system": "C-Nd-Os-Si",
"density": 11.731569881129325,
"density_atomic": 0.06254372374447378,
"volume": 159.88814546533257,
"volume_molar": 9.628689178475884,
"formula_full": "Nd2 Si2 Os4 C2",
"formula_reduced": "NdSiOs2C",
"formula_anonymous": "ABCD2",
"energy": -88.49944821,
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"updated_at": "2021-11-28T01:38:50.762000Z",
"spacegroup": 63
}
]
}