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"results": [
{
"id": "mp-2684",
"created_at": "2022-09-04T14:47:10.651651Z",
"structure_string": "Tb1 Ga2\n1.0\n2.111039 -3.656426 0.000000\n2.111039 3.656426 0.000000\n0.000000 0.000000 4.135356\nTb Ga\n1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.500000 Ga\n",
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{
"id": "mp-1197835",
"created_at": "2022-09-04T14:47:10.654865Z",
"structure_string": "Hf12 Mn12 Ga24\n1.0\n8.438150 0.000000 0.000000\n0.000000 9.007887 0.000000\n0.000000 0.000000 10.056344\nHf Mn Ga\n12 12 24\ndirect\n0.473648 0.168854 0.950486 Hf\n0.026352 0.331146 0.450486 Hf\n0.973648 0.831146 0.049514 Hf\n0.526352 0.668854 0.549514 Hf\n0.526352 0.831146 0.049514 Hf\n0.973648 0.668854 0.549514 Hf\n0.026352 0.168854 0.950486 Hf\n0.473648 0.331146 0.450486 Hf\n0.250000 0.163313 0.679669 Hf\n0.250000 0.336687 0.179669 Hf\n0.750000 0.836687 0.320331 Hf\n0.750000 0.663313 0.820331 Hf\n0.499933 0.421866 0.749963 Mn\n0.000067 0.078134 0.249963 Mn\n0.999933 0.578134 0.250037 Mn\n0.500067 0.921866 0.750037 Mn\n0.500067 0.578134 0.250037 Mn\n0.999933 0.921866 0.750037 Mn\n0.000067 0.421866 0.749963 Mn\n0.499933 0.078134 0.249963 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.920589 0.173210 0.680348 Ga\n0.579411 0.326790 0.180348 Ga\n0.420589 0.826790 0.319652 Ga\n0.079411 0.673210 0.819652 Ga\n0.079411 0.826790 0.319652 Ga\n0.420589 0.673210 0.819652 Ga\n0.579411 0.173210 0.680348 Ga\n0.920589 0.326790 0.180348 Ga\n0.250000 0.565826 0.381095 Ga\n0.250000 0.934174 0.881095 Ga\n0.750000 0.434174 0.618905 Ga\n0.750000 0.065826 0.118905 Ga\n0.250000 0.486955 0.627604 Ga\n0.250000 0.013045 0.127604 Ga\n0.750000 0.513045 0.372396 Ga\n0.750000 0.986955 0.872396 Ga\n0.250000 0.642974 0.095472 Ga\n0.250000 0.857026 0.595472 Ga\n0.750000 0.357026 0.904528 Ga\n0.750000 0.142974 0.404528 Ga\n0.250000 0.388763 0.895204 Ga\n0.250000 0.111237 0.395204 Ga\n0.750000 0.611237 0.104796 Ga\n0.750000 0.888763 0.604796 Ga\n",
"nsites": 48,
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"elements": [
"Hf",
"Mn",
"Ga"
],
"chemical_system": "Ga-Hf-Mn",
"density": 9.720356781260158,
"density_atomic": 0.06279585031926635,
"volume": 764.3817187912679,
"volume_molar": 9.590029801941151,
"formula_full": "Hf12 Mn12 Ga24",
"formula_reduced": "HfMnGa2",
"formula_anonymous": "ABC2",
"energy": -320.390102,
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"updated_at": "2021-11-28T01:37:52.885000Z",
"spacegroup": 62
},
{
"id": "mp-1187191",
"created_at": "2022-09-04T14:47:12.828650Z",
"structure_string": "Sr1 Sc1 O3\n1.0\n4.139926 0.000000 0.000000\n0.000000 4.139926 0.000000\n0.000000 0.000000 4.139926\nSr Sc O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Sr\n0.500000 0.500000 0.500000 Sc\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
"nsites": 5,
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"elements": [
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"density": 4.225974288378024,
"density_atomic": 0.0704680525344299,
"volume": 70.95413907681151,
"volume_molar": 8.545916260503509,
"formula_full": "Sr1 Sc1 O3",
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"energy": -38.80154807,
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"updated_at": "2021-11-28T01:37:56.674000Z",
"spacegroup": 221
},
{
"id": "mp-759101",
"created_at": "2022-09-04T14:47:10.681271Z",
"structure_string": "Cr12 P16 O60\n1.0\n6.418383 0.000000 0.000000\n0.000000 10.637781 0.000000\n0.000000 0.000000 17.452422\nCr P O\n12 16 60\ndirect\n0.081894 0.506439 0.133088 Cr\n0.104761 0.997689 0.165862 Cr\n0.816268 0.260816 0.248006 Cr\n0.316268 0.760816 0.251994 Cr\n0.604761 0.497689 0.334138 Cr\n0.581894 0.006439 0.366912 Cr\n0.081894 0.993561 0.633088 Cr\n0.104761 0.502311 0.665862 Cr\n0.816268 0.239184 0.748006 Cr\n0.316268 0.739184 0.751994 Cr\n0.604761 0.002311 0.834138 Cr\n0.581894 0.493561 0.866912 Cr\n0.145791 0.771591 0.052890 P\n0.962359 0.236403 0.074294 P\n0.582841 0.518812 0.177841 P\n0.597987 0.000508 0.207645 P\n0.097987 0.500508 0.292355 P\n0.082841 0.018812 0.322159 P\n0.462359 0.736403 0.425706 P\n0.645791 0.271591 0.447110 P\n0.145791 0.728409 0.552890 P\n0.962359 0.263597 0.574294 P\n0.582841 0.981188 0.677841 P\n0.597987 0.499492 0.707645 P\n0.097987 0.999492 0.792355 P\n0.082841 0.481188 0.822159 P\n0.462359 0.763597 0.925706 P\n0.645791 0.228409 0.947110 P\n0.982414 0.854781 0.017353 O\n0.363705 0.787565 0.008135 O\n0.098554 0.630961 0.051203 O\n0.079733 0.361231 0.065827 O\n0.106459 0.124158 0.085259 O\n0.790988 0.241737 0.136312 O\n0.392161 0.502141 0.128368 O\n0.778917 0.541337 0.131751 O\n0.201734 0.815805 0.136479 O\n0.410289 0.023507 0.157519 O\n0.795249 0.970292 0.163800 O\n0.549509 0.625347 0.242099 O\n0.611476 0.402644 0.234986 O\n0.123057 0.614542 0.232980 O\n0.046964 0.393075 0.230718 O\n0.546964 0.893075 0.269282 O\n0.623057 0.114542 0.267020 O\n0.111476 0.902644 0.265014 O\n0.049509 0.125347 0.257901 O\n0.295249 0.470292 0.336200 O\n0.910289 0.523507 0.342481 O\n0.701734 0.315805 0.363521 O\n0.278917 0.041337 0.368249 O\n0.892161 0.002141 0.371632 O\n0.290988 0.741737 0.363688 O\n0.606459 0.624158 0.414741 O\n0.579733 0.861231 0.434173 O\n0.598554 0.130961 0.448797 O\n0.863705 0.287565 0.491865 O\n0.482414 0.354781 0.482647 O\n0.982414 0.645219 0.517353 O\n0.363705 0.712435 0.508135 O\n0.098554 0.869039 0.551203 O\n0.079733 0.138769 0.565827 O\n0.106459 0.375842 0.585259 O\n0.790988 0.258263 0.636312 O\n0.392161 0.997859 0.628368 O\n0.778917 0.958663 0.631751 O\n0.201734 0.684195 0.636479 O\n0.410289 0.476493 0.657519 O\n0.795249 0.529708 0.663800 O\n0.549509 0.874653 0.742099 O\n0.611476 0.097356 0.734986 O\n0.123057 0.885458 0.732980 O\n0.046964 0.106925 0.730718 O\n0.546964 0.606925 0.769282 O\n0.623057 0.385458 0.767020 O\n0.111476 0.597356 0.765014 O\n0.049509 0.374653 0.757901 O\n0.295249 0.029708 0.836200 O\n0.910289 0.976493 0.842481 O\n0.701734 0.184195 0.863521 O\n0.278917 0.458663 0.868249 O\n0.892161 0.497859 0.871632 O\n0.290988 0.758263 0.863688 O\n0.606459 0.875842 0.914741 O\n0.579733 0.638769 0.934173 O\n0.598554 0.369039 0.948797 O\n0.863705 0.212435 0.991865 O\n0.482414 0.145219 0.982647 O\n",
"nsites": 88,
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"elements": [
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"P",
"O"
],
"chemical_system": "Cr-O-P",
"density": 2.897844635936087,
"density_atomic": 0.0738499647406097,
"volume": 1191.6051728540538,
"volume_molar": 8.154561455990049,
"formula_full": "Cr12 P16 O60",
"formula_reduced": "Cr3P4O15",
"formula_anonymous": "A3B4C15",
"energy": -715.5166921399999,
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"updated_at": "2021-11-28T01:37:56.353000Z",
"spacegroup": 33
},
{
"id": "mp-1520158",
"created_at": "2022-09-04T14:47:10.685559Z",
"structure_string": "Eu1 Mn1 Nb1 Bi1 O6\n1.0\n0.000000 -4.073015 -4.073015\n4.073015 0.000000 -4.073015\n4.073015 -4.073015 0.000000\nEu Mn Nb Bi O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Eu\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Nb\n0.750000 0.750000 0.750000 Bi\n0.744872 0.255128 0.255128 O\n0.255128 0.744872 0.744872 O\n0.744872 0.255128 0.744872 O\n0.255128 0.744872 0.255128 O\n0.744872 0.744872 0.255128 O\n0.255128 0.255128 0.744872 O\n",
"nsites": 10,
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"elements": [
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"Bi",
"O"
],
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"density": 7.431427513938986,
"density_atomic": 0.07399833974473029,
"volume": 135.13816707910854,
"volume_molar": 8.138210641987897,
"formula_full": "Eu1 Mn1 Nb1 Bi1 O6",
"formula_reduced": "EuMnNbBiO6",
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"energy": -87.21894775000001,
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"spacegroup": 216
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{
"id": "mp-605735",
"created_at": "2022-09-04T14:47:10.687650Z",
"structure_string": "Sr6 In8 Pb2\n1.0\n2.530555 -6.096479 0.000000\n2.530555 6.096479 0.000000\n0.000000 0.000000 16.948668\nSr In Pb\n6 8 2\ndirect\n0.088343 0.911657 0.388932 Sr\n0.636097 0.363903 0.750000 Sr\n0.363903 0.636097 0.250000 Sr\n0.911657 0.088343 0.611068 Sr\n0.911657 0.088343 0.888932 Sr\n0.088343 0.911657 0.111068 Sr\n0.206974 0.793026 0.902898 In\n0.793026 0.206974 0.402898 In\n0.386948 0.613052 0.464042 In\n0.613052 0.386948 0.964042 In\n0.206974 0.793026 0.597102 In\n0.613052 0.386948 0.535958 In\n0.386948 0.613052 0.035958 In\n0.793026 0.206974 0.097102 In\n0.345911 0.654089 0.750000 Pb\n0.654089 0.345911 0.250000 Pb\n",
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"formula_full": "Sr6 In8 Pb2",
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"spacegroup": 63
},
{
"id": "mp-1016932",
"created_at": "2022-09-04T14:47:10.692888Z",
"structure_string": "Mn1 Zn1 O3\n1.0\n3.738769 0.000000 0.000000\n0.000000 3.738769 0.000000\n0.000000 0.000000 3.738769\nMn Zn O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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"formula_full": "Mn1 Zn1 O3",
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{
"id": "mp-850991",
"created_at": "2022-09-04T14:47:10.705385Z",
"structure_string": "Mn12 O14 F10\n1.0\n4.673927 0.000000 0.000000\n0.435321 5.673759 0.000000\n0.035802 0.069060 15.194904\nMn O F\n12 14 10\ndirect\n0.981957 0.831095 0.421718 Mn\n0.974198 0.146414 0.245212 Mn\n0.013351 0.850711 0.083606 Mn\n0.980134 0.831533 0.747670 Mn\n0.978788 0.158029 0.583179 Mn\n0.966763 0.144169 0.912232 Mn\n0.531699 0.657609 0.590376 Mn\n0.532647 0.658414 0.923456 Mn\n0.467150 0.648193 0.255366 Mn\n0.517886 0.351172 0.078395 Mn\n0.522129 0.360004 0.416294 Mn\n0.512960 0.368986 0.751910 Mn\n0.789061 0.888915 0.638288 O\n0.793972 0.891209 0.972289 O\n0.771216 0.115220 0.134937 O\n0.775291 0.112881 0.473336 O\n0.763272 0.111844 0.805436 O\n0.715682 0.386111 0.304472 O\n0.727848 0.608271 0.480291 O\n0.730433 0.391697 0.645427 O\n0.714961 0.603493 0.811126 O\n0.740452 0.384529 0.972611 O\n0.295439 0.622766 0.026581 O\n0.260276 0.604046 0.364233 O\n0.282448 0.621729 0.693381 O\n0.217257 0.885095 0.194762 O\n0.743508 0.886499 0.309797 F\n0.725734 0.619505 0.149943 F\n0.264305 0.378433 0.182955 F\n0.270149 0.377172 0.525983 F\n0.252200 0.370279 0.856871 F\n0.258313 0.886750 0.531018 F\n0.215121 0.108106 0.356881 F\n0.234957 0.126332 0.011475 F\n0.233901 0.875132 0.856674 F\n0.244544 0.137655 0.691816 F\n",
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"volume": 402.949638324709,
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"formula_full": "Mn12 O14 F10",
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{
"id": "mp-1238876",
"created_at": "2022-09-04T14:47:10.951039Z",
"structure_string": "K4 Cr8 S16\n1.0\n3.578098 0.000000 0.000000\n0.000000 11.318511 0.000000\n0.000000 0.000000 13.099977\nK Cr S\n4 8 16\ndirect\n0.250000 0.238311 0.334717 K\n0.750000 0.761689 0.665283 K\n0.750000 0.261689 0.834717 K\n0.250000 0.738311 0.165283 K\n0.250000 0.063536 0.108249 Cr\n0.750000 0.936464 0.891751 Cr\n0.750000 0.436464 0.608249 Cr\n0.250000 0.563536 0.391751 Cr\n0.250000 0.078733 0.604759 Cr\n0.750000 0.921267 0.395241 Cr\n0.750000 0.421267 0.104759 Cr\n0.250000 0.578733 0.895241 Cr\n0.750000 0.024844 0.716642 S\n0.250000 0.975156 0.283358 S\n0.250000 0.475156 0.216642 S\n0.750000 0.524844 0.783358 S\n0.250000 0.071634 0.928367 S\n0.750000 0.928366 0.071633 S\n0.750000 0.428366 0.428367 S\n0.250000 0.571634 0.571633 S\n0.750000 0.107608 0.486913 S\n0.250000 0.892392 0.513087 S\n0.250000 0.392392 0.986913 S\n0.750000 0.607608 0.013087 S\n0.750000 0.203214 0.135420 S\n0.250000 0.796786 0.864580 S\n0.250000 0.296786 0.635420 S\n0.750000 0.703214 0.364580 S\n",
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"formula_full": "K4 Cr8 S16",
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"energy": -177.16450799,
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}