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"results": [
{
"id": "mp-676191",
"created_at": "2022-09-04T14:46:34.308338Z",
"structure_string": "Sc11 Nb3 O24\n1.0\n7.945444 0.000000 0.000000\n2.460841 7.577650 0.000000\n2.471656 1.830831 7.367234\nSc Nb O\n11 3 24\ndirect\n0.393786 0.927260 0.219166 Sc\n0.713079 0.895966 0.431563 Sc\n0.419411 0.719037 0.897517 Sc\n0.069702 0.789758 0.603194 Sc\n0.895264 0.426075 0.707948 Sc\n0.218264 0.392644 0.931621 Sc\n0.105647 0.573349 0.286347 Sc\n0.928788 0.210464 0.398771 Sc\n0.572202 0.280053 0.104191 Sc\n0.286109 0.102945 0.571720 Sc\n0.605590 0.078879 0.779102 Sc\n0.000812 0.006614 0.996720 Nb\n0.494297 0.504494 0.508070 Nb\n0.784028 0.602257 0.073102 Nb\n0.134596 0.912044 0.773052 O\n0.590454 0.725993 0.361592 O\n0.507916 0.911523 0.675599 O\n0.228895 0.864838 0.086087 O\n0.829502 0.992494 0.588170 O\n0.913477 0.670094 0.508948 O\n0.598947 0.822334 0.997153 O\n0.675019 0.510642 0.915382 O\n0.272844 0.632696 0.413925 O\n0.981231 0.592560 0.841579 O\n0.910644 0.765262 0.124471 O\n0.644764 0.424991 0.257876 O\n0.365324 0.586632 0.729801 O\n0.084992 0.231725 0.865509 O\n0.001166 0.414730 0.170061 O\n0.726908 0.364120 0.585826 O\n0.328510 0.489768 0.087070 O\n0.411740 0.167635 0.006292 O\n0.088029 0.328526 0.490179 O\n0.171042 0.005189 0.413264 O\n0.770948 0.134918 0.913016 O\n0.492768 0.087375 0.329788 O\n0.415759 0.273018 0.627851 O\n0.867545 0.081099 0.228478 O\n",
"nsites": 38,
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"elements": [
"Sc",
"Nb",
"O"
],
"chemical_system": "Nb-O-Sc",
"density": 4.332192692329987,
"density_atomic": 0.08566953690655352,
"volume": 443.56490500759423,
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"formula_full": "Sc11 Nb3 O24",
"formula_reduced": "Sc11Nb3O24",
"formula_anonymous": "A3B11C24",
"energy": -359.87908475,
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"updated_at": "2021-11-28T01:37:39.274000Z",
"spacegroup": 1
},
{
"id": "mp-746817",
"created_at": "2022-09-04T14:45:22.013304Z",
"structure_string": "Na2 V4 P4 H16 O28\n1.0\n6.362123 0.003548 0.290934\n-0.037171 6.266573 1.079256\n0.012217 0.012446 13.446333\nNa V P H O\n2 4 4 16 28\ndirect\n0.414073 0.011409 0.747001 Na\n0.585927 0.988591 0.252999 Na\n0.241037 0.735994 0.546410 V\n0.758963 0.264006 0.453590 V\n0.755955 0.761147 0.952387 V\n0.244045 0.238853 0.047614 V\n0.748454 0.747416 0.502050 P\n0.251546 0.252584 0.497950 P\n0.749821 0.248687 0.001855 P\n0.250179 0.751313 0.998145 P\n0.348612 0.550352 0.742400 H\n0.651388 0.449648 0.257600 H\n0.157518 0.677132 0.785439 H\n0.842482 0.322868 0.214561 H\n0.819627 0.758674 0.728768 H\n0.180373 0.241326 0.271232 H\n0.864853 0.984229 0.755862 H\n0.135147 0.015771 0.244138 H\n0.080029 0.284216 0.692820 H\n0.919971 0.715784 0.307180 H\n0.020334 0.228409 0.811171 H\n0.979666 0.771591 0.188829 H\n0.617213 0.430837 0.689695 H\n0.382787 0.569163 0.310305 H\n0.615768 0.397088 0.810001 H\n0.384232 0.602912 0.189999 H\n0.251987 0.779954 0.423522 O\n0.748013 0.220046 0.576478 O\n0.221144 0.418997 0.569908 O\n0.778856 0.581003 0.430092 O\n0.263165 0.033034 0.568871 O\n0.736835 0.966966 0.431129 O\n0.933258 0.738766 0.574489 O\n0.066742 0.261234 0.425511 O\n0.546249 0.701186 0.571018 O\n0.453751 0.298814 0.428982 O\n0.450695 0.788582 0.927888 O\n0.549305 0.211418 0.072112 O\n0.066778 0.750983 0.926425 O\n0.933222 0.249017 0.073575 O\n0.748409 0.706394 0.073954 O\n0.251591 0.293606 0.926046 O\n0.740659 0.461070 0.924643 O\n0.259341 0.538930 0.075357 O\n0.776547 0.075236 0.934828 O\n0.223453 0.924764 0.065172 O\n0.248951 0.673673 0.724957 O\n0.751049 0.326327 0.275043 O\n0.769827 0.854863 0.774410 O\n0.230173 0.145137 0.225590 O\n0.052304 0.167456 0.750317 O\n0.947696 0.832544 0.249683 O\n0.536246 0.371468 0.751722 O\n0.463754 0.628532 0.248278 O\n",
"nsites": 54,
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"elements": [
"Na",
"V",
"P",
"H",
"O"
],
"chemical_system": "H-Na-O-P-V",
"density": 2.5954570983411758,
"density_atomic": 0.10074967455729779,
"volume": 535.9818802123219,
"volume_molar": 5.977330236014929,
"formula_full": "Na2 V4 P4 H16 O28",
"formula_reduced": "NaV2P2(H4O7)2",
"formula_anonymous": "AB2C2D8E14",
"energy": -359.8786703,
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"energy_uncorrected": -333.8426703,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:00.242000Z",
"spacegroup": 2
},
{
"id": "mp-777822",
"created_at": "2022-09-04T14:41:09.444587Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.388641 0.000000 0.000000\n0.024376 9.021246 0.000000\n0.440900 0.149847 10.237621\nLi Mn B O\n4 8 8 24\ndirect\n0.133902 0.992974 0.923636 Li\n0.601226 0.514014 0.323583 Li\n0.655476 0.492952 0.828500 Li\n0.859191 0.019018 0.590204 Li\n0.131328 0.300844 0.367992 Mn\n0.171614 0.649757 0.868024 Mn\n0.360148 0.809608 0.124058 Mn\n0.337785 0.156035 0.623199 Mn\n0.667091 0.862061 0.368232 Mn\n0.646500 0.171871 0.876425 Mn\n0.843417 0.349797 0.116115 Mn\n0.860122 0.681121 0.618364 Mn\n0.161943 0.656660 0.369130 B\n0.173555 0.318821 0.871694 B\n0.330357 0.159693 0.117237 B\n0.330219 0.822897 0.619897 B\n0.668515 0.189397 0.378921 B\n0.675570 0.829884 0.868162 B\n0.831301 0.693988 0.125800 B\n0.835182 0.326676 0.628819 B\n0.068511 0.703280 0.068095 O\n0.050828 0.289822 0.557724 O\n0.197825 0.274828 0.180088 O\n0.234682 0.024642 0.101581 O\n0.189757 0.947955 0.618678 O\n0.223183 0.687509 0.657629 O\n0.254835 0.519026 0.365424 O\n0.297723 0.777909 0.313925 O\n0.274269 0.179632 0.837815 O\n0.318722 0.440452 0.873053 O\n0.419861 0.188273 0.416523 O\n0.436509 0.809298 0.924519 O\n0.566037 0.199946 0.061553 O\n0.585499 0.828679 0.582372 O\n0.713126 0.562281 0.142753 O\n0.711067 0.826345 0.162768 O\n0.707069 0.198825 0.683746 O\n0.773793 0.321571 0.328458 O\n0.750469 0.464222 0.648011 O\n0.810427 0.067976 0.401004 O\n0.789744 0.701136 0.812832 O\n0.794854 0.961635 0.866298 O\n0.922704 0.689521 0.427181 O\n0.917918 0.326780 0.907071 O\n",
"nsites": 44,
"nelements": 4,
"elements": [
"Li",
"Mn",
"B",
"O"
],
"chemical_system": "B-Li-Mn-O",
"density": 3.1288707409752323,
"density_atomic": 0.08841131533182499,
"volume": 497.67385356568195,
"volume_molar": 6.811504542600375,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.87482271,
"energy_per_atom": -8.178973243409091,
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"energy_uncorrected": -330.04282271,
"band_gap": 0.2506000000000001,
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"is_magnetic": true,
"total_magnetization": 36.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:15.568000Z",
"spacegroup": 1
},
{
"id": "mp-780617",
"created_at": "2022-09-04T14:47:04.453947Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.300094 0.000000 0.000000\n2.372661 5.295457 0.000000\n2.446159 1.015775 17.818664\nLi Mn B O\n4 8 8 24\ndirect\n0.820009 0.779152 0.389804 Li\n0.179991 0.220848 0.610196 Li\n0.324832 0.024814 0.140575 Li\n0.675168 0.975186 0.859425 Li\n0.285904 0.773017 0.473304 Mn\n0.715788 0.717324 0.029838 Mn\n0.714096 0.226983 0.526696 Mn\n0.217091 0.465530 0.280236 Mn\n0.284212 0.282676 0.970162 Mn\n0.782909 0.534470 0.719764 Mn\n0.785338 0.019216 0.223264 Mn\n0.214662 0.980784 0.776736 Mn\n0.698900 0.562047 0.193947 B\n0.200204 0.819784 0.937769 B\n0.807407 0.684795 0.553899 B\n0.192593 0.315205 0.446101 B\n0.301100 0.437953 0.806053 B\n0.704622 0.061806 0.690354 B\n0.295378 0.938194 0.309646 B\n0.799796 0.180216 0.062231 B\n0.443831 0.868327 0.369950 O\n0.609749 0.600107 0.538576 O\n0.073401 0.871607 0.304208 O\n0.858160 0.856532 0.497030 O\n0.550178 0.659086 0.134175 O\n0.956428 0.590920 0.612738 O\n0.651784 0.376674 0.244280 O\n0.129822 0.660142 0.992095 O\n0.390251 0.399893 0.461424 O\n0.886571 0.655293 0.212778 O\n0.348216 0.623326 0.755720 O\n0.043572 0.409080 0.387262 O\n0.449822 0.340914 0.865825 O\n0.141840 0.143468 0.502970 O\n0.586197 0.105564 0.051645 O\n0.113429 0.344707 0.787222 O\n0.371940 0.075595 0.247212 O\n0.870178 0.339858 0.007905 O\n0.556169 0.131673 0.630050 O\n0.949629 0.093052 0.123126 O\n0.628060 0.924405 0.752788 O\n0.413803 0.894436 0.948355 O\n0.926599 0.128393 0.695792 O\n0.050371 0.906948 0.876874 O\n",
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"elements": [
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],
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"density": 3.11365356703095,
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"volume": 500.1061053991612,
"volume_molar": 6.844794003748056,
"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
"formula_anonymous": "AB2C2D6",
"energy": -359.86891323,
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"updated_at": "2021-11-28T01:37:56.307000Z",
"spacegroup": 2
},
{
"id": "mp-1521103",
"created_at": "2022-09-04T14:45:26.457407Z",
"structure_string": "Ba4 Pr4 Eu4 Nb4 O24\n1.0\n8.673726 0.000000 0.000000\n0.000000 8.653532 0.000000\n0.000000 0.000000 8.584053\nBa Pr Eu Nb O\n4 4 4 4 24\ndirect\n0.000000 -0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 -0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.250000 0.250000 0.250000 Pr\n0.750000 0.750000 0.250000 Pr\n0.750000 0.250000 0.750000 Pr\n0.250000 0.750000 0.750000 Pr\n0.000000 0.500000 0.500000 Eu\n0.500000 0.500000 0.000000 Eu\n0.500000 -0.000000 -0.000000 Eu\n0.000000 0.000000 0.500000 Eu\n0.750000 0.750000 0.750000 Nb\n0.250000 0.250000 0.750000 Nb\n0.250000 0.750000 0.250000 Nb\n0.750000 0.250000 0.250000 Nb\n0.980391 0.205388 0.287943 O\n0.019609 0.794612 0.287943 O\n0.019609 0.205388 0.712057 O\n0.980391 0.794612 0.712057 O\n0.288657 0.980183 0.205807 O\n0.288657 0.019817 0.794193 O\n0.711343 0.019817 0.205807 O\n0.711343 0.980183 0.794193 O\n0.211977 0.282470 0.979870 O\n0.788023 0.282470 0.020130 O\n0.211977 0.717530 0.020130 O\n0.788023 0.717530 0.979870 O\n0.519609 0.294612 0.212057 O\n0.480391 0.705388 0.212057 O\n0.480391 0.294612 0.787943 O\n0.519609 0.705388 0.787943 O\n0.211343 0.519817 0.294193 O\n0.211343 0.480183 0.705807 O\n0.788657 0.480183 0.294193 O\n0.788657 0.519817 0.705807 O\n0.288023 0.217530 0.520130 O\n0.711977 0.217530 0.479870 O\n0.288023 0.782470 0.479870 O\n0.711977 0.782470 0.520130 O\n",
"nsites": 40,
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"elements": [
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],
"chemical_system": "Ba-Eu-Nb-O-Pr",
"density": 6.382332159906511,
"density_atomic": 0.0620824000637735,
"volume": 644.3049875473631,
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"formula_full": "Ba4 Pr4 Eu4 Nb4 O24",
"formula_reduced": "BaPrEuNbO6",
"formula_anonymous": "ABCDE6",
"energy": -359.85945399,
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"updated_at": "2021-11-28T01:37:03.911000Z",
"spacegroup": 48
},
{
"id": "mp-778827",
"created_at": "2022-09-04T14:39:38.430721Z",
"structure_string": "Li4 Mn8 B8 O24\n1.0\n5.325498 0.000000 0.000000\n0.124375 9.097301 0.000000\n0.375685 0.245956 10.320463\nLi Mn B O\n4 8 8 24\ndirect\n0.839748 0.000700 0.660391 Li\n0.359594 0.513447 0.672445 Li\n0.361161 0.492369 0.161666 Li\n0.153334 0.979563 0.344140 Li\n0.855106 0.317809 0.634695 Mn\n0.853074 0.689950 0.124780 Mn\n0.638103 0.811258 0.872709 Mn\n0.667765 0.164452 0.382623 Mn\n0.336020 0.846928 0.620506 Mn\n0.358051 0.169053 0.134496 Mn\n0.150284 0.340575 0.890514 Mn\n0.153336 0.652215 0.384929 Mn\n0.842648 0.655685 0.636009 B\n0.835043 0.348721 0.134314 B\n0.654846 0.161951 0.872454 B\n0.666383 0.833747 0.371890 B\n0.326831 0.177917 0.631326 B\n0.332956 0.829258 0.124252 B\n0.169365 0.683010 0.875192 B\n0.166854 0.316962 0.373428 B\n0.928488 0.697496 0.935269 O\n0.946432 0.301243 0.449175 O\n0.807121 0.952586 0.398058 O\n0.785042 0.287249 0.821654 O\n0.784420 0.713003 0.309231 O\n0.728347 0.026353 0.839739 O\n0.722918 0.786892 0.683828 O\n0.712293 0.529943 0.632442 O\n0.716383 0.480529 0.124268 O\n0.709010 0.223010 0.181812 O\n0.581190 0.176701 0.591284 O\n0.571656 0.817724 0.062683 O\n0.440957 0.193744 0.951275 O\n0.413883 0.825000 0.412173 O\n0.285768 0.813622 0.834793 O\n0.274176 0.550318 0.855712 O\n0.276534 0.445948 0.344795 O\n0.272461 0.183139 0.324187 O\n0.223049 0.311293 0.676135 O\n0.232341 0.960784 0.155169 O\n0.215044 0.695673 0.156936 O\n0.184480 0.056569 0.622242 O\n0.092648 0.666641 0.591528 O\n0.091008 0.333202 0.095761 O\n",
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],
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"volume": 500.0022647246514,
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"formula_full": "Li4 Mn8 B8 O24",
"formula_reduced": "LiMn2(BO3)2",
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"updated_at": "2021-11-28T01:34:35.354000Z",
"spacegroup": 1
},
{
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