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{
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{
"id": "mp-1183232",
"created_at": "2022-09-04T14:47:04.139465Z",
"structure_string": "Al2 Ni6\n1.0\n2.529688 -4.381548 0.000000\n2.529688 4.381548 0.000000\n0.000000 0.000000 4.060154\nAl Ni\n2 6\ndirect\n0.333333 0.666667 0.750000 Al\n0.666667 0.333333 0.250000 Al\n0.165128 0.330256 0.250000 Ni\n0.669744 0.834872 0.250000 Ni\n0.165128 0.834872 0.250000 Ni\n0.834872 0.669744 0.750000 Ni\n0.330256 0.165128 0.750000 Ni\n0.834872 0.165128 0.750000 Ni\n",
"nsites": 8,
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"elements": [
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],
"chemical_system": "Al-Ni",
"density": 7.49273127220911,
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"volume": 90.00508296024917,
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"formula_full": "Al2 Ni6",
"formula_reduced": "AlNi3",
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"spacegroup": 194
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{
"id": "mp-1308402",
"created_at": "2022-09-04T14:47:14.585585Z",
"structure_string": "Li4 Fe6 Te2 O16\n1.0\n3.000478 -5.268881 -0.003139\n6.138747 0.080628 0.059515\n-2.996513 -1.748238 9.917837\nLi Fe Te O\n4 6 2 16\ndirect\n0.283876 0.422140 0.577852 Li\n0.790732 0.414654 0.065233 Li\n0.212886 0.582090 0.925449 Li\n0.709693 0.583964 0.433810 Li\n0.247630 0.003288 0.750146 Fe\n0.752483 0.995529 0.250120 Fe\n0.999491 0.001106 0.502822 Fe\n0.752541 0.999598 0.748592 Fe\n0.249427 0.999042 0.249740 Fe\n0.501589 0.996815 0.994791 Fe\n0.748605 0.500506 0.751172 Te\n0.253193 0.497311 0.247736 Te\n0.084755 0.806381 0.637645 O\n0.594793 0.812887 0.137318 O\n0.411918 0.194880 0.870254 O\n0.907468 0.187071 0.355400 O\n0.858709 0.269837 0.863138 O\n0.370886 0.258432 0.358035 O\n0.630689 0.272864 0.642187 O\n0.151365 0.254991 0.133298 O\n0.082088 0.279978 0.639564 O\n0.593851 0.258716 0.135550 O\n0.415358 0.735096 0.871051 O\n0.910964 0.724751 0.354322 O\n0.851356 0.745927 0.869406 O\n0.364241 0.729243 0.356137 O\n0.636285 0.737072 0.641817 O\n0.133126 0.735832 0.137414 O\n",
"nsites": 28,
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"elements": [
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"Te",
"O"
],
"chemical_system": "Fe-Li-O-Te",
"density": 4.472993590612791,
"density_atomic": 0.08629460651848998,
"volume": 324.46987279559073,
"volume_molar": 6.978583022694079,
"formula_full": "Li4 Fe6 Te2 O16",
"formula_reduced": "Li2Fe3TeO8",
"formula_anonymous": "AB2C3D8",
"energy": -194.33406144,
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"updated_at": "2021-11-28T01:37:56.709000Z",
"spacegroup": 1
},
{
"id": "mp-1204606",
"created_at": "2022-09-04T14:47:10.237258Z",
"structure_string": "Sm4 Ga32 Fe8\n1.0\n0.000000 0.000000 -4.000046\n0.000000 -12.697578 0.000000\n-14.352200 0.000000 0.000000\nSm Ga Fe\n4 32 8\ndirect\n0.000000 0.842611 0.180747 Sm\n0.000000 0.157389 0.819253 Sm\n0.000000 0.657389 0.680747 Sm\n0.000000 0.342611 0.319253 Sm\n0.000000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 Ga\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.500000 0.738758 0.325815 Ga\n0.500000 0.261242 0.674185 Ga\n0.500000 0.761242 0.825815 Ga\n0.500000 0.238758 0.174185 Ga\n0.500000 0.950704 0.318046 Ga\n0.500000 0.049296 0.681954 Ga\n0.500000 0.549296 0.818046 Ga\n0.500000 0.450704 0.181954 Ga\n0.500000 0.664471 0.121691 Ga\n0.500000 0.335529 0.878309 Ga\n0.500000 0.835529 0.621691 Ga\n0.500000 0.164471 0.378309 Ga\n0.000000 0.838210 0.454441 Ga\n0.000000 0.161790 0.545559 Ga\n0.000000 0.661790 0.954441 Ga\n0.000000 0.338210 0.045559 Ga\n0.000000 0.599002 0.245798 Ga\n0.000000 0.400998 0.754202 Ga\n0.000000 0.900998 0.745798 Ga\n0.000000 0.099002 0.254202 Ga\n0.500000 0.831512 0.009075 Ga\n0.500000 0.168488 0.990925 Ga\n0.500000 0.668488 0.509075 Ga\n0.500000 0.331512 0.490925 Ga\n0.500000 0.524255 0.366099 Ga\n0.500000 0.475745 0.633901 Ga\n0.500000 0.975745 0.866099 Ga\n0.500000 0.024255 0.133901 Ga\n0.000000 0.651887 0.402937 Fe\n0.000000 0.348113 0.597063 Fe\n0.000000 0.848113 0.902937 Fe\n0.000000 0.151887 0.097063 Fe\n0.000000 0.534858 0.093719 Fe\n0.000000 0.465142 0.906281 Fe\n0.000000 0.965142 0.593719 Fe\n0.000000 0.034858 0.406281 Fe\n",
"nsites": 44,
"nelements": 3,
"elements": [
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"Ga",
"Fe"
],
"chemical_system": "Fe-Ga-Sm",
"density": 7.4701730300197235,
"density_atomic": 0.060359873894311425,
"volume": 728.9610988426327,
"volume_molar": 9.977059876805926,
"formula_full": "Sm4 Ga32 Fe8",
"formula_reduced": "Sm(Ga4Fe)2",
"formula_anonymous": "AB2C8",
"energy": -197.59265844,
"energy_per_atom": -4.490742237272728,
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"energy_uncorrected": -197.59265844,
"band_gap": 0.0,
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"total_magnetization": 1.839068,
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"updated_at": "2021-11-28T01:37:56.708000Z",
"spacegroup": 55
},
{
"id": "mp-1027940",
"created_at": "2022-09-04T14:47:20.476405Z",
"structure_string": "Mg14 Zr1 V1\n1.0\n6.385524 0.063586 0.000000\n-3.137695 5.434646 0.000000\n0.000000 0.000000 10.194327\nMg Zr V\n14 1 1\ndirect\n0.166838 0.333419 0.625000 Mg\n0.165645 0.832822 0.625000 Mg\n0.661247 0.326291 0.125000 Mg\n0.665554 0.333724 0.625000 Mg\n0.661247 0.834955 0.125000 Mg\n0.665554 0.831829 0.625000 Mg\n0.330694 0.163762 0.370768 Mg\n0.330694 0.163762 0.879232 Mg\n0.330694 0.666933 0.370768 Mg\n0.330694 0.666933 0.879232 Mg\n0.838801 0.169401 0.375426 Mg\n0.838801 0.169401 0.874574 Mg\n0.841256 0.670628 0.367482 Mg\n0.841256 0.670628 0.882518 Mg\n0.164094 0.332047 0.125000 Zr\n0.166929 0.833464 0.125000 V\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Mg",
"Zr",
"V"
],
"chemical_system": "Mg-V-Zr",
"density": 2.2515018826610462,
"density_atomic": 0.044968038259126375,
"volume": 355.8082722621941,
"volume_molar": 13.392046869595855,
"formula_full": "Mg14 Zr1 V1",
"formula_reduced": "Mg14ZrV",
"formula_anonymous": "ABC14",
"energy": -38.65390893,
"energy_per_atom": -2.415869308125,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:37:56.706000Z",
"spacegroup": 38
},
{
"id": "mp-6741",
"created_at": "2022-09-04T14:47:14.406919Z",
"structure_string": "Na4 La4 P16 O48\n1.0\n13.421666 0.000000 0.000000\n0.000000 7.360231 0.000000\n0.000000 7.308250 10.183736\nNa La P O\n4 4 16 48\ndirect\n0.278965 0.934985 0.564714 Na\n0.778965 0.065015 0.935286 Na\n0.721035 0.065015 0.435286 Na\n0.221035 0.934985 0.064714 Na\n0.220451 0.535424 0.977753 La\n0.720451 0.464576 0.522247 La\n0.779549 0.464576 0.022247 La\n0.279549 0.535424 0.477753 La\n0.409854 0.571100 0.200242 P\n0.909854 0.428900 0.299758 P\n0.590146 0.428900 0.799758 P\n0.090146 0.571100 0.700242 P\n0.374058 0.336531 0.805045 P\n0.874058 0.663469 0.694955 P\n0.625942 0.663469 0.194955 P\n0.125942 0.336531 0.305045 P\n0.386292 0.116084 0.266220 P\n0.886292 0.883916 0.233780 P\n0.613708 0.883916 0.733780 P\n0.113708 0.116084 0.766220 P\n0.400166 0.006361 0.741703 P\n0.900167 0.993639 0.758297 P\n0.599834 0.993639 0.258297 P\n0.099834 0.006361 0.241703 P\n0.388881 0.633571 0.292714 O\n0.888881 0.366429 0.207286 O\n0.611119 0.366429 0.707286 O\n0.111119 0.633571 0.792714 O\n0.354676 0.913670 0.398140 O\n0.854676 0.086330 0.101860 O\n0.645324 0.086330 0.601860 O\n0.145324 0.913670 0.898140 O\n0.390527 0.187252 0.596780 O\n0.890527 0.812748 0.903220 O\n0.609473 0.812748 0.403220 O\n0.109473 0.187252 0.096780 O\n0.379148 0.094938 0.830208 O\n0.879148 0.905062 0.669792 O\n0.620852 0.905062 0.169792 O\n0.120852 0.094938 0.330208 O\n0.134378 0.518627 0.160798 O\n0.336928 0.800943 0.794396 O\n0.634378 0.481373 0.339202 O\n0.365622 0.518627 0.660798 O\n0.479792 0.348911 0.862034 O\n0.979792 0.651089 0.637966 O\n0.520208 0.651089 0.137966 O\n0.020208 0.348911 0.362034 O\n0.986376 0.929199 0.284107 O\n0.486376 0.070801 0.215893 O\n0.013624 0.070801 0.715893 O\n0.513624 0.929199 0.784107 O\n0.160016 0.657017 0.586588 O\n0.660016 0.342983 0.913412 O\n0.839984 0.342983 0.413412 O\n0.339984 0.657017 0.086588 O\n0.185984 0.213353 0.654613 O\n0.685984 0.786647 0.845387 O\n0.814016 0.786647 0.345387 O\n0.314016 0.213353 0.154613 O\n0.204786 0.311986 0.397874 O\n0.704786 0.688014 0.102126 O\n0.795214 0.688014 0.602126 O\n0.295214 0.311986 0.897874 O\n0.079657 0.301752 0.788697 O\n0.579657 0.698248 0.711303 O\n0.920343 0.698248 0.211303 O\n0.420343 0.301752 0.288697 O\n0.163072 0.800943 0.294396 O\n0.663072 0.199057 0.205604 O\n0.836928 0.199057 0.705604 O\n0.865622 0.481373 0.839202 O\n",
"nsites": 72,
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"elements": [
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"La",
"P",
"O"
],
"chemical_system": "La-Na-O-P",
"density": 3.1545314162176084,
"density_atomic": 0.07156941909148357,
"volume": 1006.0162694343801,
"volume_molar": 8.414404974144336,
"formula_full": "Na4 La4 P16 O48",
"formula_reduced": "NaLa(PO3)4",
"formula_anonymous": "ABC4D12",
"energy": -559.39802283,
"energy_per_atom": -7.769416983749999,
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"updated_at": "2021-11-28T01:37:56.698000Z",
"spacegroup": 14
},
{
"id": "mp-1174096",
"created_at": "2022-09-04T14:47:12.107248Z",
"structure_string": "Li6 Mn2 Co2 O10\n1.0\n2.968755 0.000000 0.000000\n-1.128498 7.719821 0.000000\n-0.045699 -2.096708 7.872748\nLi Mn Co O\n6 2 2 10\ndirect\n0.804674 0.600262 0.891335 Li\n0.013751 0.012820 0.499889 Li\n0.193350 0.399220 0.103806 Li\n0.376337 0.790093 0.689492 Li\n0.608937 0.207588 0.316556 Li\n0.179168 0.389328 0.592453 Li\n0.005303 0.000774 0.002438 Mn\n0.611417 0.207355 0.793224 Mn\n0.393682 0.797177 0.205598 Co\n0.792726 0.590896 0.407600 Co\n0.364348 0.802072 0.959274 O\n0.595559 0.197306 0.565921 O\n0.809408 0.609194 0.171825 O\n0.038929 0.025677 0.763534 O\n0.177593 0.416210 0.353856 O\n0.182366 0.378474 0.843800 O\n0.430396 0.787193 0.437170 O\n0.636265 0.192454 0.036254 O\n0.801400 0.607178 0.626738 O\n0.984389 0.988731 0.239237 O\n",
"nsites": 20,
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"elements": [
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"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.951713752646983,
"density_atomic": 0.11084651832972765,
"volume": 180.4296634785348,
"volume_molar": 5.432864153735839,
"formula_full": "Li6 Mn2 Co2 O10",
"formula_reduced": "Li3MnCoO5",
"formula_anonymous": "ABC3D5",
"energy": -131.5236465,
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"band_gap": 0.2133999999999996,
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"updated_at": "2021-11-28T01:37:56.697000Z",
"spacegroup": 1
},
{
"id": "mp-1198234",
"created_at": "2022-09-04T14:47:12.429255Z",
"structure_string": "Li6 V2 H32 O24\n1.0\n6.543788 0.000000 0.000000\n0.000000 7.352328 0.000000\n0.000000 4.863334 12.118882\nLi V H O\n6 2 32 24\ndirect\n0.143738 0.749666 0.444004 Li\n0.856262 0.749666 0.944004 Li\n0.651552 0.613785 0.143470 Li\n0.348448 0.613785 0.643470 Li\n0.546548 0.264914 0.388258 Li\n0.453452 0.264914 0.888258 Li\n0.046063 0.084130 0.206178 V\n0.953937 0.084130 0.706178 V\n0.099384 0.673348 0.288126 H\n0.900616 0.673348 0.788126 H\n0.140108 0.456829 0.381912 H\n0.859892 0.456829 0.881912 H\n0.037072 0.515187 0.121792 H\n0.962928 0.515187 0.621792 H\n0.028881 0.732646 0.125441 H\n0.971119 0.732646 0.625441 H\n0.529495 0.830003 0.467599 H\n0.470505 0.830003 0.967599 H\n0.517361 0.620431 0.460546 H\n0.482639 0.620431 0.960546 H\n0.416112 0.834083 0.201119 H\n0.583888 0.834083 0.701119 H\n0.643477 0.915240 0.196031 H\n0.356523 0.915240 0.696031 H\n0.410276 0.326741 0.198455 H\n0.589724 0.326741 0.698455 H\n0.643285 0.254580 0.201311 H\n0.356715 0.254580 0.701311 H\n0.201186 0.515364 0.900601 H\n0.798814 0.515364 0.400601 H\n0.268050 0.386004 0.022186 H\n0.731950 0.386004 0.522186 H\n0.175430 0.011689 0.910270 H\n0.824570 0.011689 0.410270 H\n0.250851 0.980919 0.031513 H\n0.749149 0.980919 0.531513 H\n0.235421 0.186663 0.517829 H\n0.764579 0.186663 0.017829 H\n0.178307 0.147576 0.406186 H\n0.821693 0.147576 0.906186 H\n0.204450 0.121705 0.658519 O\n0.795550 0.121705 0.158519 O\n0.180529 0.304288 0.148090 O\n0.819471 0.304288 0.648090 O\n0.154436 0.898038 0.168648 O\n0.845564 0.898038 0.668648 O\n0.048913 0.011065 0.350166 O\n0.951087 0.011065 0.850166 O\n0.061649 0.582183 0.363437 O\n0.938351 0.582183 0.863437 O\n0.048433 0.637232 0.601853 O\n0.951567 0.637232 0.101853 O\n0.436352 0.714618 0.483546 O\n0.563648 0.714618 0.983546 O\n0.561923 0.793514 0.210576 O\n0.438077 0.793514 0.710576 O\n0.551438 0.342924 0.224938 O\n0.448562 0.342924 0.724938 O\n0.322918 0.449964 0.944432 O\n0.677082 0.449964 0.444432 O\n0.301344 0.014172 0.954363 O\n0.698656 0.014172 0.454363 O\n0.258856 0.234072 0.436043 O\n0.741144 0.234072 0.936043 O\n",
"nsites": 64,
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"elements": [
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"H",
"O"
],
"chemical_system": "H-Li-O-V",
"density": 1.5941935274030787,
"density_atomic": 0.10976485871579636,
"volume": 583.064568649508,
"volume_molar": 5.486401413400032,
"formula_full": "Li6 V2 H32 O24",
"formula_reduced": "Li3V(H4O3)4",
"formula_anonymous": "AB3C12D16",
"energy": -358.13738845999995,
"energy_per_atom": -5.595896694687499,
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"spacegroup": 7
},
{
"id": "mp-1228774",
"created_at": "2022-09-04T14:47:03.648087Z",
"structure_string": "Cs2 Zn2 Ni2 F12\n1.0\n-3.665981 3.724321 5.268182\n3.665981 -3.724321 5.268182\n3.665981 3.724321 -5.268182\nCs Zn Ni F\n2 2 2 12\ndirect\n0.372446 0.622446 0.750000 Cs\n0.627554 0.377554 0.250000 Cs\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.000000 Zn\n0.000000 0.000000 0.000000 Ni\n0.500000 0.000000 0.500000 Ni\n0.314047 0.064047 0.250000 F\n0.925273 0.675273 0.250000 F\n0.331819 0.693809 0.267240 F\n0.926570 0.064580 0.232760 F\n0.331819 0.064580 0.638010 F\n0.926570 0.693809 0.861990 F\n0.685953 0.935953 0.750000 F\n0.074727 0.324727 0.750000 F\n0.668181 0.306191 0.732760 F\n0.073430 0.935420 0.767240 F\n0.668181 0.935420 0.361990 F\n0.073430 0.306191 0.138010 F\n",
"nsites": 18,
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"elements": [
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"F"
],
"chemical_system": "Cs-F-Ni-Zn",
"density": 4.282455923880636,
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"volume": 287.71206697877926,
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