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{
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"results": [
{
"id": "mp-1295016",
"created_at": "2022-09-04T14:40:01.007637Z",
"structure_string": "Li6 Nb2 V4 O12\n1.0\n0.009764 -3.112229 5.111110\n6.139880 -2.817415 0.037125\n3.630634 5.798738 0.059303\nLi Nb V O\n6 2 4 12\ndirect\n0.749945 0.333251 0.166659 Li\n0.250139 0.333547 0.166695 Li\n0.746755 0.996388 0.490952 Li\n0.244055 0.989017 0.483254 Li\n0.753568 0.670300 0.842456 Li\n0.255432 0.677637 0.850164 Li\n0.473581 0.331942 0.666508 Nb\n0.026335 0.334767 0.666794 Nb\n0.002546 0.997027 0.008229 V\n0.000535 0.662009 0.334001 V\n0.499572 0.004616 0.999539 V\n0.497907 0.669658 0.325094 V\n0.628230 0.011556 0.753649 O\n0.118184 0.012235 0.758775 O\n0.872401 0.654950 0.580091 O\n0.381997 0.654307 0.573998 O\n0.622338 0.676409 0.093988 O\n0.124604 0.680826 0.087936 O\n0.877558 0.990109 0.239848 O\n0.374367 0.985976 0.245043 O\n0.629430 0.347588 0.428524 O\n0.118334 0.326928 0.398821 O\n0.870501 0.319171 0.904593 O\n0.381690 0.339783 0.934388 O\n",
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"elements": [
"Li",
"Nb",
"V",
"O"
],
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"density": 4.4043840608261595,
"density_atomic": 0.10214277319616578,
"volume": 234.96522807255155,
"volume_molar": 5.895806988160038,
"formula_full": "Li6 Nb2 V4 O12",
"formula_reduced": "Li3NbV2O6",
"formula_anonymous": "AB2C3D6",
"energy": -187.26380439,
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"updated_at": "2021-11-28T01:34:53.358000Z",
"spacegroup": 2
},
{
"id": "mp-1245136",
"created_at": "2022-09-04T14:40:14.725989Z",
"structure_string": "Zn50 S50\n1.0\n13.923851 -0.358363 0.471870\n-0.437071 13.015052 0.539493\n0.493992 0.556074 13.178226\nZn S\n50 50\ndirect\n0.350620 0.392414 0.115478 Zn\n0.514781 0.342783 0.524600 Zn\n0.636280 0.315243 0.368056 Zn\n0.931539 0.967667 0.966483 Zn\n0.546715 0.162985 0.492606 Zn\n0.575353 0.552766 0.174849 Zn\n0.742735 0.896423 0.078680 Zn\n0.861406 0.325558 0.426491 Zn\n0.883005 0.926541 0.729605 Zn\n0.156555 0.801904 0.079412 Zn\n0.364558 0.076512 0.152944 Zn\n0.035718 0.314507 0.946473 Zn\n0.228260 0.540526 0.626841 Zn\n0.903450 0.756355 0.137867 Zn\n0.689625 0.509773 0.624524 Zn\n0.597065 0.379691 0.016070 Zn\n0.489264 0.804026 0.158422 Zn\n0.007758 0.071084 0.764016 Zn\n0.030160 0.320769 0.230927 Zn\n0.340216 0.650346 0.845807 Zn\n0.154239 0.986794 0.294331 Zn\n0.210664 0.770982 0.819750 Zn\n0.749732 0.477052 0.849578 Zn\n0.026305 0.108528 0.465440 Zn\n0.728353 0.553978 0.390823 Zn\n0.028669 0.663701 0.214548 Zn\n0.818158 0.089572 0.780778 Zn\n0.148653 0.431350 0.291483 Zn\n0.438793 0.499475 0.562115 Zn\n0.452206 0.212086 0.915918 Zn\n0.857961 0.881320 0.360851 Zn\n0.374477 0.302236 0.687258 Zn\n0.781688 0.119308 0.359641 Zn\n0.190109 0.078407 0.983639 Zn\n0.637756 0.764044 0.849732 Zn\n0.494413 0.943254 0.907786 Zn\n0.764947 0.736977 0.578455 Zn\n0.171445 0.695184 0.438867 Zn\n0.235317 0.412283 0.896733 Zn\n0.276658 0.190948 0.257809 Zn\n0.980699 0.680152 0.688533 Zn\n0.360487 0.902571 0.387011 Zn\n0.978951 0.292500 0.666051 Zn\n0.146947 0.929683 0.603838 Zn\n0.419992 0.894607 0.693111 Zn\n0.817235 0.375103 0.122741 Zn\n0.940312 0.503899 0.538629 Zn\n0.198401 0.652835 0.998742 Zn\n0.294913 0.138116 0.641207 Zn\n0.334386 0.560471 0.324641 Zn\n0.370758 0.053385 0.970250 S\n0.628348 0.144283 0.333612 S\n0.690239 0.460503 0.247293 S\n0.259912 0.926704 0.725150 S\n0.316866 0.382034 0.289110 S\n0.809110 0.066760 0.039699 S\n0.395755 0.069642 0.498861 S\n0.196959 0.877027 0.432364 S\n0.715900 0.084295 0.921751 S\n0.729070 0.390279 0.499252 S\n0.088697 0.472705 0.836290 S\n0.849141 0.543968 0.692785 S\n0.043548 0.719309 0.839713 S\n0.327075 0.471024 0.739215 S\n0.087128 0.598169 0.576515 S\n0.980137 0.402471 0.080257 S\n0.130624 0.957526 0.132886 S\n0.465244 0.279367 0.072191 S\n0.590668 0.851072 0.014864 S\n0.730504 0.171038 0.654612 S\n0.644380 0.642088 0.511273 S\n0.948764 0.231676 0.822650 S\n0.110985 0.153399 0.313521 S\n0.111519 0.109219 0.609653 S\n0.186397 0.256425 0.992478 S\n0.003329 0.343949 0.503856 S\n0.475171 0.651583 0.255574 S\n0.739627 0.833953 0.710798 S\n0.309511 0.524425 0.001985 S\n0.334156 0.618112 0.491297 S\n0.895651 0.603417 0.390338 S\n0.854705 0.805705 0.980223 S\n0.472983 0.774591 0.813414 S\n0.084403 0.987001 0.891989 S\n0.911933 0.741459 0.465990 S\n0.874569 0.020134 0.454479 S\n0.992684 0.851725 0.625579 S\n0.775174 0.814722 0.240761 S\n0.174092 0.620532 0.285765 S\n0.588917 0.448600 0.772534 S\n0.562751 0.553178 0.000041 S\n0.459810 0.926433 0.518310 S\n0.624291 0.063923 0.632369 S\n0.044353 0.582727 0.933059 S\n0.696873 0.619575 0.938145 S\n0.442051 0.943286 0.235077 S\n0.506466 0.055496 0.749154 S\n0.746805 0.340861 0.974354 S\n0.533538 0.294270 0.762429 S\n0.865404 0.263682 0.271801 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.4023111105436876,
"density_atomic": 0.042040331625021306,
"volume": 2378.6682010967443,
"volume_molar": 14.32467472834058,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -331.72396258,
"energy_per_atom": -3.3172396257999996,
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"energy_uncorrected": -306.57396258,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.361000Z",
"spacegroup": 1
},
{
"id": "mp-867783",
"created_at": "2022-09-04T14:40:16.046607Z",
"structure_string": "Li6 Fe5 Cu1 O12\n1.0\n4.485290 2.579189 0.000000\n-4.485290 2.579189 0.000000\n0.000000 0.068643 10.160917\nLi Fe Cu O\n6 5 1 12\ndirect\n0.984742 0.662949 0.274811 Li\n0.662949 0.984743 0.274811 Li\n0.694122 0.694122 0.721797 Li\n0.305878 0.305878 0.278203 Li\n0.337051 0.015257 0.725189 Li\n0.015257 0.337051 0.725189 Li\n0.500000 0.500000 0.000000 Fe\n0.663455 0.336545 0.500000 Fe\n0.336545 0.663455 0.500000 Fe\n0.832486 0.167514 0.000000 Fe\n0.167514 0.832486 0.000000 Fe\n0.000000 0.000000 0.500000 Cu\n0.843865 0.843865 0.894947 O\n0.841438 0.510235 0.101797 O\n0.510235 0.841438 0.101797 O\n0.992087 0.329292 0.388991 O\n0.329292 0.992087 0.388991 O\n0.635397 0.635397 0.379183 O\n0.364603 0.364603 0.620817 O\n0.670708 0.007913 0.611009 O\n0.007913 0.670708 0.611009 O\n0.489765 0.158562 0.898203 O\n0.158562 0.489765 0.898203 O\n0.156135 0.156135 0.105053 O\n",
"nsites": 24,
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"elements": [
"Li",
"Fe",
"Cu",
"O"
],
"chemical_system": "Cu-Fe-Li-O",
"density": 4.071400804532931,
"density_atomic": 0.10208798841552373,
"volume": 235.09132046283426,
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"formula_full": "Li6 Fe5 Cu1 O12",
"formula_reduced": "Li6Fe5CuO12",
"formula_anonymous": "AB5C6D12",
"energy": -160.16168018,
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"updated_at": "2021-11-28T01:34:53.366000Z",
"spacegroup": 12
},
{
"id": "mp-770362",
"created_at": "2022-09-04T14:40:21.602214Z",
"structure_string": "Li12 Al8 V4 O24\n1.0\n10.196810 0.000000 0.000000\n0.000000 5.883926 0.000000\n0.000000 5.732462 8.181731\nLi Al V O\n12 8 4 24\ndirect\n0.505133 0.202536 0.140278 Li\n0.844401 0.193996 0.123169 Li\n0.501365 0.740593 0.613628 Li\n0.344401 0.806004 0.376831 Li\n0.001365 0.259407 0.886372 Li\n0.005133 0.797464 0.359722 Li\n0.994867 0.202536 0.640278 Li\n0.998635 0.740593 0.113628 Li\n0.655599 0.193996 0.623169 Li\n0.498635 0.259407 0.386372 Li\n0.155599 0.806004 0.876831 Li\n0.494867 0.797464 0.859722 Li\n0.165171 0.211963 0.121941 Al\n0.836501 0.701302 0.626165 Al\n0.665171 0.788037 0.378059 Al\n0.336501 0.298698 0.873835 Al\n0.663499 0.701302 0.126165 Al\n0.334829 0.211963 0.621941 Al\n0.163499 0.298698 0.373835 Al\n0.834829 0.788037 0.878059 Al\n0.163864 0.713122 0.626019 V\n0.663864 0.286878 0.873981 V\n0.336136 0.713122 0.126019 V\n0.836136 0.286878 0.373981 V\n0.171516 0.995029 0.368445 O\n0.820111 0.490086 0.861686 O\n0.517419 0.935924 0.377215 O\n0.495540 0.433129 0.871764 O\n0.187379 0.458709 0.882177 O\n0.821970 0.939795 0.388516 O\n0.321970 0.060205 0.111484 O\n0.687379 0.541291 0.617823 O\n0.995540 0.566871 0.628236 O\n0.017419 0.064076 0.122785 O\n0.671516 0.004971 0.131555 O\n0.320111 0.509914 0.638314 O\n0.679889 0.490086 0.361686 O\n0.328484 0.995029 0.868445 O\n0.982581 0.935924 0.877215 O\n0.004460 0.433129 0.371764 O\n0.312621 0.458709 0.382177 O\n0.678030 0.939795 0.888516 O\n0.178030 0.060205 0.611484 O\n0.812621 0.541291 0.117823 O\n0.504460 0.566871 0.128236 O\n0.482581 0.064076 0.622785 O\n0.179889 0.509914 0.138314 O\n0.828484 0.004971 0.631555 O\n",
"nsites": 48,
"nelements": 4,
"elements": [
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"Al",
"V",
"O"
],
"chemical_system": "Al-Li-O-V",
"density": 3.0001641914082624,
"density_atomic": 0.09778325987929744,
"volume": 490.88156867801973,
"volume_molar": 6.158662298059671,
"formula_full": "Li12 Al8 V4 O24",
"formula_reduced": "Li3Al2VO6",
"formula_anonymous": "AB2C3D6",
"energy": -342.16416241,
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"updated_at": "2021-11-28T01:34:53.366000Z",
"spacegroup": 14
},
{
"id": "mp-1225780",
"created_at": "2022-09-04T14:40:16.993639Z",
"structure_string": "Dy12 Si12 O42\n1.0\n6.645446 0.000000 0.000000\n0.206646 6.686522 0.000000\n0.502045 1.951566 18.091301\nDy Si O\n12 12 42\ndirect\n0.882960 0.900373 0.607583 Dy\n0.145979 0.123424 0.401792 Dy\n0.384615 0.652715 0.903239 Dy\n0.616633 0.347515 0.096796 Dy\n0.447973 0.964414 0.738394 Dy\n0.545920 0.030460 0.258920 Dy\n0.878066 0.347537 0.910329 Dy\n0.121137 0.653129 0.089780 Dy\n0.184321 0.470638 0.737868 Dy\n0.814144 0.531898 0.264472 Dy\n0.554437 0.376142 0.587921 Dy\n0.408622 0.610321 0.414359 Dy\n0.876168 0.815681 0.937711 Si\n0.123861 0.183972 0.062673 Si\n0.662348 0.490003 0.740224 Si\n0.338960 0.510976 0.257072 Si\n0.995561 0.957702 0.786836 Si\n0.006032 0.044055 0.214475 Si\n0.364667 0.175862 0.919225 Si\n0.635445 0.823409 0.080871 Si\n0.348316 0.863412 0.579309 Si\n0.652202 0.129938 0.418616 Si\n0.042116 0.393347 0.552839 Si\n0.901356 0.728931 0.443538 Si\n0.225049 0.782763 0.658342 O\n0.789597 0.222270 0.346790 O\n0.496862 0.627578 0.784074 O\n0.506204 0.372525 0.215153 O\n0.546155 0.304918 0.949989 O\n0.454179 0.694638 0.050014 O\n0.454990 0.687734 0.532803 O\n0.559193 0.297679 0.468844 O\n0.807085 0.940190 0.733219 O\n0.199332 0.063393 0.264768 O\n0.150473 0.128781 0.752489 O\n0.850548 0.871232 0.247813 O\n0.856567 0.413920 0.788855 O\n0.141019 0.584921 0.210752 O\n0.731048 0.599559 0.659784 O\n0.273427 0.400524 0.337509 O\n0.866666 0.239235 0.584546 O\n0.117407 0.784760 0.405019 O\n0.726849 0.652020 0.912543 O\n0.273480 0.348204 0.087447 O\n0.434029 0.991620 0.872123 O\n0.565196 0.008120 0.127643 O\n0.173975 0.988447 0.531517 O\n0.807640 0.959628 0.465411 O\n0.081643 0.689364 0.964082 O\n0.918603 0.310813 0.035928 O\n0.525892 0.003689 0.610879 O\n0.472258 0.000357 0.386173 O\n0.209205 0.400333 0.615814 O\n0.753652 0.631812 0.389658 O\n0.513091 0.308915 0.719439 O\n0.484202 0.692119 0.278408 O\n0.913636 0.622536 0.531666 O\n0.136378 0.379883 0.470273 O\n0.780554 0.919306 0.009650 O\n0.219317 0.080506 0.990546 O\n0.220706 0.356780 0.875604 O\n0.779248 0.643315 0.124806 O\n0.131582 0.750794 0.807399 O\n0.868015 0.250260 0.193903 O\n0.909227 0.010850 0.873452 O\n0.088681 0.989457 0.126731 O\n",
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"elements": [
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"Si",
"O"
],
"chemical_system": "Dy-O-Si",
"density": 6.1122339588411645,
"density_atomic": 0.08210124160427107,
"volume": 803.8855285297725,
"volume_molar": 7.335017890504979,
"formula_full": "Dy12 Si12 O42",
"formula_reduced": "Dy2Si2O7",
"formula_anonymous": "A2B2C7",
"energy": -569.86033537,
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"updated_at": "2021-11-28T01:34:53.367000Z",
"spacegroup": 1
},
{
"id": "mp-972071",
"created_at": "2022-09-04T14:40:14.709182Z",
"structure_string": "V3 Mo1\n1.0\n0.000000 3.037296 3.037296\n3.037296 0.000000 3.037296\n3.037296 3.037296 0.000000\nV Mo\n3 1\ndirect\n0.250000 0.250000 0.250000 V\n0.750000 0.750000 0.750000 V\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 4,
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"elements": [
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"Mo"
],
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"density": 7.3713350479092705,
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"volume": 56.03912560593462,
"volume_molar": 8.436887561656466,
"formula_full": "V3 Mo1",
"formula_reduced": "V3Mo",
"formula_anonymous": "AB3",
"energy": -38.36563425,
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"updated_at": "2021-11-28T01:34:53.371000Z",
"spacegroup": 225
},
{
"id": "mp-9690",
"created_at": "2022-09-04T14:39:57.474294Z",
"structure_string": "Ca1 Al2 Ga2\n1.0\n-2.143651 2.143651 5.519558\n2.143651 -2.143651 5.519558\n2.143651 2.143651 -5.519558\nCa Al Ga\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Al\n0.250000 0.750000 0.500000 Al\n0.387075 0.387075 0.000000 Ga\n0.612925 0.612925 0.000000 Ga\n",
"nsites": 5,
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"elements": [
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"Ga"
],
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"density": 3.821549521582601,
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"volume": 101.45476620077598,
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"formula_full": "Ca1 Al2 Ga2",
"formula_reduced": "Ca(AlGa)2",
"formula_anonymous": "AB2C2",
"energy": -17.29027485,
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"updated_at": "2021-11-28T01:34:53.372000Z",
"spacegroup": 139
},
{
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