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{
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"results": [
{
"id": "mp-1210296",
"created_at": "2022-09-04T14:46:34.988355Z",
"structure_string": "Pr46 Mg8 Rh14\n1.0\n5.058010 -8.760730 0.000000\n5.058010 8.760730 0.000000\n0.000000 0.000000 22.841023\nPr Mg Rh\n46 8 14\ndirect\n0.207814 0.415629 0.718877 Pr\n0.207814 0.792186 0.718877 Pr\n0.792186 0.584371 0.218877 Pr\n0.584371 0.792186 0.718877 Pr\n0.792186 0.207814 0.218877 Pr\n0.415629 0.207814 0.218877 Pr\n0.792185 0.584370 0.948305 Pr\n0.792185 0.207815 0.948305 Pr\n0.207815 0.415630 0.448305 Pr\n0.415630 0.207815 0.948305 Pr\n0.207815 0.792185 0.448305 Pr\n0.584370 0.792185 0.448305 Pr\n0.210231 0.420462 0.991008 Pr\n0.210231 0.789769 0.991008 Pr\n0.789769 0.579538 0.491008 Pr\n0.579538 0.789769 0.991008 Pr\n0.789769 0.210231 0.491008 Pr\n0.420462 0.210231 0.491008 Pr\n0.871418 0.742837 0.634816 Pr\n0.871418 0.128582 0.634816 Pr\n0.128582 0.257163 0.134816 Pr\n0.257163 0.128582 0.634816 Pr\n0.128582 0.871418 0.134816 Pr\n0.742837 0.871418 0.134816 Pr\n0.458351 0.916702 0.856247 Pr\n0.458351 0.541649 0.856247 Pr\n0.541649 0.083298 0.356247 Pr\n0.083298 0.541649 0.856247 Pr\n0.541649 0.458351 0.356247 Pr\n0.916702 0.458351 0.356247 Pr\n0.000000 0.000000 0.000303 Pr\n0.000000 0.000000 0.500303 Pr\n0.459858 0.919715 0.585123 Pr\n0.459858 0.540142 0.585123 Pr\n0.540142 0.080285 0.085123 Pr\n0.080285 0.540142 0.585123 Pr\n0.540142 0.459858 0.085123 Pr\n0.919715 0.459858 0.085123 Pr\n0.794414 0.588829 0.781577 Pr\n0.794414 0.205586 0.781577 Pr\n0.205586 0.411171 0.281577 Pr\n0.411171 0.205586 0.781577 Pr\n0.205586 0.794414 0.281577 Pr\n0.588829 0.794414 0.281577 Pr\n0.666667 0.333333 0.645326 Pr\n0.333333 0.666667 0.145326 Pr\n0.000000 0.000000 0.750322 Mg\n0.000000 0.000000 0.250322 Mg\n0.105626 0.211253 0.862707 Mg\n0.105626 0.894374 0.862707 Mg\n0.894374 0.788747 0.362707 Mg\n0.788747 0.894374 0.862707 Mg\n0.894374 0.105626 0.362707 Mg\n0.211253 0.105626 0.362707 Mg\n0.520914 0.041827 0.709724 Rh\n0.520914 0.479086 0.709724 Rh\n0.479086 0.958173 0.209724 Rh\n0.958173 0.479086 0.709724 Rh\n0.479086 0.520914 0.209724 Rh\n0.041827 0.520914 0.209724 Rh\n0.666667 0.333333 0.864194 Rh\n0.333333 0.666667 0.364194 Rh\n0.143576 0.287153 0.563808 Rh\n0.143576 0.856424 0.563808 Rh\n0.856424 0.712847 0.063808 Rh\n0.712847 0.856424 0.563808 Rh\n0.856424 0.143576 0.063808 Rh\n0.287153 0.143576 0.063808 Rh\n",
"nsites": 68,
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"elements": [
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"Mg",
"Rh"
],
"chemical_system": "Mg-Pr-Rh",
"density": 6.658434052162469,
"density_atomic": 0.03359258203574839,
"volume": 2024.2564244581165,
"volume_molar": 17.9269957682663,
"formula_full": "Pr46 Mg8 Rh14",
"formula_reduced": "Pr23Mg4Rh7",
"formula_anonymous": "A4B7C23",
"energy": -360.39637307,
"energy_per_atom": -5.299946662794118,
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"energy_uncorrected": -360.39637307,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:37:41.121000Z",
"spacegroup": 186
},
{
"id": "mp-772444",
"created_at": "2022-09-04T14:46:35.218561Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.672049 0.000000 0.000000\n0.000000 8.644154 0.000000\n0.000000 0.410779 9.986839\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.248978 0.247097 0.627842 Na\n0.751022 0.247097 0.127842 Na\n0.506963 0.085063 0.872428 Li\n0.493037 0.085063 0.372428 Li\n0.722670 0.270716 0.615784 Li\n0.277330 0.270716 0.115784 Li\n0.776894 0.734058 0.885424 Li\n0.224452 0.736175 0.883686 Li\n0.775548 0.736175 0.383686 Li\n0.223106 0.734058 0.385424 Li\n0.988422 0.911378 0.628442 Li\n0.011578 0.911378 0.128442 Li\n0.002641 0.354812 0.886605 Mn\n0.997359 0.354812 0.386605 Mn\n0.497763 0.649957 0.610649 Mn\n0.502237 0.649957 0.110649 Mn\n0.505419 0.409922 0.852245 P\n0.494581 0.409922 0.352245 P\n0.993643 0.595142 0.642217 P\n0.006357 0.595142 0.142217 P\n0.998412 0.038465 0.865275 C\n0.001588 0.038465 0.365275 C\n0.509547 0.958095 0.639608 C\n0.490453 0.958095 0.139608 C\n0.534858 0.100898 0.672298 O\n0.465142 0.100898 0.172298 O\n0.996126 0.078933 0.988871 O\n0.003874 0.078933 0.488871 O\n0.000589 0.143897 0.768725 O\n0.999411 0.143897 0.268725 O\n0.320315 0.310245 0.897557 O\n0.688565 0.314988 0.904414 O\n0.311435 0.314988 0.404414 O\n0.679685 0.310245 0.397557 O\n0.513930 0.423167 0.695958 O\n0.978536 0.426861 0.593806 O\n0.486070 0.423167 0.195958 O\n0.021464 0.426861 0.093806 O\n0.497567 0.577314 0.903387 O\n0.998937 0.584471 0.799168 O\n0.502433 0.577314 0.403387 O\n0.001063 0.584471 0.299168 O\n0.815258 0.698438 0.592661 O\n0.181155 0.683405 0.587861 O\n0.818845 0.683405 0.087861 O\n0.184742 0.698438 0.092661 O\n0.493969 0.851653 0.735150 O\n0.506031 0.851653 0.235150 O\n0.498909 0.921313 0.515275 O\n0.501091 0.921313 0.015275 O\n0.998635 0.893534 0.834663 O\n0.001365 0.893534 0.334663 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.753412251965594,
"density_atomic": 0.09028042034233802,
"volume": 575.9831401185227,
"volume_molar": 6.670483740731821,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.60565359,
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"updated_at": "2021-11-28T01:37:41.577000Z",
"spacegroup": 7
},
{
"id": "mp-1223599",
"created_at": "2022-09-04T14:46:35.221987Z",
"structure_string": "K2 Mg6 Al2 Si6 O22 F2\n1.0\n2.688280 4.690173 0.000000\n-2.688280 4.690173 0.000000\n0.000000 3.056387 20.809929\nK Mg Al Si O F\n2 6 2 6 22 2\ndirect\n0.742630 0.911708 0.768701 K\n0.911708 0.742630 0.268701 K\n0.667542 0.170708 0.998658 Mg\n0.170708 0.667542 0.498658 Mg\n0.834661 0.335291 0.499385 Mg\n0.335291 0.834661 0.999385 Mg\n0.491125 0.002979 0.499651 Mg\n0.002979 0.491125 0.999651 Mg\n0.370624 0.550737 0.866509 Al\n0.550737 0.370624 0.366509 Al\n0.217011 0.042695 0.363920 Si\n0.042695 0.217011 0.863920 Si\n0.119458 0.291153 0.632743 Si\n0.291153 0.119458 0.132743 Si\n0.452729 0.625668 0.632681 Si\n0.625668 0.452729 0.132681 Si\n0.949122 0.278344 0.161461 O\n0.278344 0.949122 0.661461 O\n0.208011 0.391463 0.834796 O\n0.391463 0.208011 0.334796 O\n0.276155 0.450847 0.659749 O\n0.450847 0.276155 0.159749 O\n0.727068 0.383044 0.836290 O\n0.383044 0.727068 0.336290 O\n0.191764 0.018139 0.444260 O\n0.018139 0.191764 0.944260 O\n0.141901 0.317399 0.554550 O\n0.317399 0.141901 0.054550 O\n0.475545 0.657367 0.554482 O\n0.657367 0.475545 0.054482 O\n0.904317 0.216381 0.334922 O\n0.216381 0.904317 0.834922 O\n0.776688 0.447352 0.661127 O\n0.447352 0.776688 0.161127 O\n0.519493 0.344977 0.451861 O\n0.344977 0.519493 0.951861 O\n0.992807 0.812857 0.043735 O\n0.812857 0.992807 0.543735 O\n0.850044 0.673864 0.453017 F\n0.673864 0.850044 0.953017 F\n",
"nsites": 40,
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"elements": [
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"Mg",
"Al",
"Si",
"O",
"F"
],
"chemical_system": "Al-F-K-Mg-O-Si",
"density": 2.646939189666184,
"density_atomic": 0.07622475443464022,
"volume": 524.763907692198,
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"formula_full": "K2 Mg6 Al2 Si6 O22 F2",
"formula_reduced": "KMg3AlSi3O11F",
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"energy": -290.22820232000004,
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"updated_at": "2021-11-28T01:37:30.485000Z",
"spacegroup": 9
},
{
"id": "mp-560092",
"created_at": "2022-09-04T14:46:35.274466Z",
"structure_string": "Rb2 Na10 Be16 O22\n1.0\n6.486190 0.005475 0.095900\n3.147914 7.973659 4.117116\n0.007727 -0.025204 10.760905\nRb Na Be O\n2 10 16 22\ndirect\n0.749895 0.236130 0.060683 Rb\n0.250105 0.763870 0.939317 Rb\n0.872837 0.139446 0.372944 Na\n0.753512 0.446791 0.483499 Na\n0.092988 0.362836 0.142774 Na\n0.263874 0.260070 0.460631 Na\n0.251437 0.054487 0.024253 Na\n0.246488 0.553209 0.516501 Na\n0.736126 0.739930 0.539369 Na\n0.907012 0.637164 0.857226 Na\n0.127163 0.860554 0.627056 Na\n0.748563 0.945513 0.975747 Na\n0.908832 0.843028 0.298555 Be\n0.549710 0.912997 0.724789 Be\n0.450290 0.087003 0.275211 Be\n0.725900 0.612910 0.149204 Be\n0.780384 0.110423 0.646374 Be\n0.383387 0.215402 0.728147 Be\n0.616613 0.784598 0.271853 Be\n0.495802 0.408230 0.250896 Be\n0.219616 0.889577 0.353626 Be\n0.504198 0.591770 0.749104 Be\n0.335318 0.718075 0.239452 Be\n0.091168 0.156972 0.701445 Be\n0.664682 0.281925 0.760548 Be\n0.958544 0.343292 0.785775 Be\n0.041456 0.656708 0.214225 Be\n0.274100 0.387090 0.850796 Be\n0.481239 0.231136 0.861883 O\n0.073726 0.847137 0.178009 O\n0.472229 0.241678 0.279035 O\n0.020115 0.850610 0.426741 O\n0.357913 0.040617 0.754401 O\n0.122642 0.342470 0.666764 O\n0.642087 0.959383 0.245599 O\n0.877358 0.657530 0.333236 O\n0.527771 0.758322 0.720965 O\n0.220320 0.070178 0.287192 O\n0.932597 0.645230 0.085849 O\n0.779680 0.929822 0.712808 O\n0.518761 0.768864 0.138117 O\n0.563841 0.265781 0.625894 O\n0.712564 0.436598 0.207072 O\n0.287436 0.563402 0.792928 O\n0.305398 0.540979 0.275558 O\n0.926274 0.152863 0.821991 O\n0.694602 0.459021 0.724442 O\n0.067403 0.354770 0.914151 O\n0.436159 0.734219 0.374106 O\n0.979885 0.149390 0.573259 O\n",
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"formula_full": "Rb2 Na10 Be16 O22",
"formula_reduced": "RbNa5Be8O11",
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{
"id": "mp-1106106",
"created_at": "2022-09-04T14:46:34.931539Z",
"structure_string": "Tl8 Au2 Se6\n1.0\n8.419888 0.000000 0.000000\n-4.209944 4.209944 6.137325\n0.000000 -8.419888 0.000000\nTl Au Se\n8 2 6\ndirect\n0.498519 0.695947 0.697428 Tl\n0.197428 0.695947 0.998519 Tl\n0.697428 0.695947 0.197428 Tl\n0.998519 0.695947 0.498519 Tl\n0.501481 0.304053 0.302572 Tl\n0.802572 0.304053 0.001481 Tl\n0.302572 0.304053 0.802572 Tl\n0.001481 0.304053 0.501481 Tl\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.500000 Au\n0.750000 0.500000 0.750000 Se\n0.250000 0.500000 0.250000 Se\n0.838871 0.000000 0.661129 Se\n0.161129 0.000000 0.338871 Se\n0.661129 0.000000 0.161129 Se\n0.338871 0.000000 0.838871 Se\n",
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"volume": 435.1026727210506,
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"formula_full": "Tl8 Au2 Se6",
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"formula_anonymous": "AB3C4",
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{
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"structure_string": "Er1 Sn1 Pd2\n1.0\n0.000000 3.381522 3.381522\n3.381522 0.000000 3.381522\n3.381522 3.381522 0.000000\nEr Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Er\n0.000000 0.000000 0.000000 Sn\n0.750000 0.750000 0.750000 Pd\n0.250000 0.250000 0.250000 Pd\n",
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"volume": 77.33331860614689,
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"formula_full": "Er1 Sn1 Pd2",
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"spacegroup": 225
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{
"id": "mp-1183326",
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"structure_string": "Ba1 Pm3\n1.0\n-2.708781 2.708781 5.233535\n2.708781 -2.708781 5.233535\n2.708781 2.708781 -5.233535\nBa Pm\n1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.750000 0.250000 0.500000 Pm\n0.250000 0.750000 0.500000 Pm\n0.500000 0.500000 0.000000 Pm\n",
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"formula_full": "Ba1 Pm3",
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{
"id": "mp-1184057",
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"structure_string": "Cu1 Sn1 Pd2\n1.0\n0.000000 3.165651 3.165651\n3.165651 0.000000 3.165651\n3.165651 3.165651 0.000000\nCu Sn Pd\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n",
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"formula_full": "Cu1 Sn1 Pd2",
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{
"id": "mp-867240",
"created_at": "2022-09-04T14:46:34.942706Z",
"structure_string": "Sm1 Mg1 Rh2\n1.0\n0.000000 3.331930 3.331930\n3.331930 0.000000 3.331930\n3.331930 3.331930 0.000000\nSm Mg Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Sm\n0.500000 0.500000 0.500000 Mg\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
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"elements": [
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