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{
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"results": [
{
"id": "mp-568055",
"created_at": "2022-09-04T14:48:12.987822Z",
"structure_string": "Nd1 P2 Ru2\n1.0\n-2.039472 2.039472 4.995666\n2.039472 -2.039472 4.995666\n2.039472 2.039472 -4.995666\nNd P Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Nd\n0.368941 0.368941 0.000000 P\n0.631059 0.631059 0.000000 P\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n",
"nsites": 5,
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"volume": 83.11681261915164,
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"formula_full": "Nd1 P2 Ru2",
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"spacegroup": 139
},
{
"id": "mp-757244",
"created_at": "2022-09-04T14:48:12.995973Z",
"structure_string": "Mn4 Cd36 O40\n1.0\n0.001437 4.753004 4.756575\n-4.768235 2.374299 -7.134122\n-14.297625 -7.126589 11.884226\nMn Cd O\n4 36 40\ndirect\n0.000114 0.499600 0.499816 Mn\n0.499800 0.249840 0.749894 Mn\n0.000596 0.000865 0.000008 Mn\n0.499824 0.749853 0.250211 Mn\n0.500031 0.499953 0.499954 Cd\n0.500016 0.000110 0.999984 Cd\n0.999964 0.749989 0.249998 Cd\n0.000025 0.249825 0.749973 Cd\n0.798538 0.200003 0.599836 Cd\n0.798667 0.700186 0.099889 Cd\n0.298616 0.450123 0.349967 Cd\n0.298791 0.950349 0.849947 Cd\n0.201355 0.799915 0.400168 Cd\n0.201212 0.299745 0.900199 Cd\n0.701393 0.049873 0.150092 Cd\n0.701175 0.549761 0.650054 Cd\n0.303496 0.203070 0.599373 Cd\n0.303470 0.703076 0.099392 Cd\n0.803376 0.453186 0.349466 Cd\n0.803477 0.953412 0.849510 Cd\n0.696504 0.796875 0.400639 Cd\n0.696391 0.296671 0.900639 Cd\n0.196578 0.046773 0.150542 Cd\n0.196674 0.546765 0.650556 Cd\n0.900406 0.848750 0.549804 Cd\n0.900429 0.348590 0.049834 Cd\n0.400412 0.098708 0.299939 Cd\n0.400299 0.598731 0.799884 Cd\n0.099673 0.151317 0.450139 Cd\n0.099731 0.651366 0.950221 Cd\n0.599669 0.401214 0.200104 Cd\n0.599643 0.901443 0.700054 Cd\n0.601541 0.150028 0.448906 Cd\n0.601467 0.650116 0.948980 Cd\n0.101560 0.399927 0.198806 Cd\n0.101867 0.900179 0.698790 Cd\n0.398476 0.850021 0.551045 Cd\n0.398245 0.349845 0.051068 Cd\n0.898247 0.100011 0.301203 Cd\n0.898427 0.600041 0.801153 Cd\n0.951333 0.050269 0.648955 O\n0.951175 0.550224 0.149128 O\n0.451517 0.300495 0.398896 O\n0.451391 0.800426 0.898975 O\n0.048636 0.949687 0.350969 O\n0.048730 0.449787 0.850937 O\n0.548493 0.199505 0.101145 O\n0.548654 0.699569 0.600965 O\n0.451765 0.057418 0.653101 O\n0.451697 0.557404 0.153290 O\n0.951905 0.307846 0.403191 O\n0.951907 0.807853 0.903262 O\n0.548237 0.942490 0.346808 O\n0.548253 0.442574 0.846753 O\n0.048087 0.192209 0.096884 O\n0.048130 0.692150 0.596702 O\n0.144294 0.355753 0.549030 O\n0.144360 0.855657 0.049283 O\n0.643615 0.606569 0.298591 O\n0.643840 0.106293 0.798574 O\n0.855831 0.644094 0.450870 O\n0.855683 0.144430 0.950931 O\n0.356261 0.893471 0.201504 O\n0.356054 0.393679 0.701234 O\n0.664703 0.356592 0.547328 O\n0.664182 0.856438 0.047550 O\n0.167175 0.607714 0.297053 O\n0.166722 0.107470 0.797066 O\n0.335288 0.643277 0.452533 O\n0.335886 0.143658 0.952549 O\n0.832753 0.892319 0.203071 O\n0.833283 0.392534 0.702860 O\n0.253066 0.003492 0.500432 O\n0.252974 0.503459 0.000548 O\n0.753372 0.253935 0.250661 O\n0.753342 0.753807 0.750545 O\n0.746991 0.996479 0.499415 O\n0.746997 0.496619 0.999561 O\n0.246575 0.246100 0.249446 O\n0.246670 0.746148 0.749364 O\n",
"nsites": 80,
"nelements": 3,
"elements": [
"Mn",
"Cd",
"O"
],
"chemical_system": "Cd-Mn-O",
"density": 7.563419218609644,
"density_atomic": 0.07426515962197401,
"volume": 1077.221141208308,
"volume_molar": 8.108971677505334,
"formula_full": "Mn4 Cd36 O40",
"formula_reduced": "MnCd9O10",
"formula_anonymous": "AB9C10",
"energy": -381.34007684,
"energy_per_atom": -4.7667509605,
"energy_above_hull": null,
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"energy_uncorrected": -347.18807684,
"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:38:41.620000Z",
"spacegroup": 2
},
{
"id": "mp-20752",
"created_at": "2022-09-04T14:48:12.998623Z",
"structure_string": "Ce1 Sn6 Ru4\n1.0\n-3.468173 3.468173 4.941789\n3.468173 -3.468173 4.941789\n3.468173 3.468173 -4.941789\nCe Sn Ru\n1 6 4\ndirect\n0.000000 0.000000 0.000000 Ce\n0.500000 0.000000 0.500000 Sn\n0.530173 0.879664 0.000000 Sn\n0.120336 0.120336 0.650508 Sn\n0.469827 0.469827 0.349492 Sn\n0.879664 0.530173 0.000000 Sn\n0.000000 0.500000 0.500000 Sn\n0.599507 0.247370 0.000000 Ru\n0.247370 0.599507 0.000000 Ru\n0.400493 0.400493 0.647862 Ru\n0.752630 0.752630 0.352138 Ru\n",
"nsites": 11,
"nelements": 3,
"elements": [
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"Sn",
"Ru"
],
"chemical_system": "Ce-Ru-Sn",
"density": 8.776468757035527,
"density_atomic": 0.04626440591041828,
"volume": 237.76377937932,
"volume_molar": 13.016790427744096,
"formula_full": "Ce1 Sn6 Ru4",
"formula_reduced": "Ce(Sn3Ru2)2",
"formula_anonymous": "AB4C6",
"energy": -70.92135671,
"energy_per_atom": -6.447396064545455,
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"energy_uncorrected": -70.92135671,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 7.52e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:34.745000Z",
"spacegroup": 121
},
{
"id": "mp-1025390",
"created_at": "2022-09-04T14:48:13.013527Z",
"structure_string": "La2 Si4 Ag2\n1.0\n2.181041 -8.829628 0.000000\n2.181041 8.829628 0.000000\n0.000000 0.000000 4.283784\nLa Si Ag\n2 4 2\ndirect\n0.598091 0.401909 0.250000 La\n0.401909 0.598091 0.750000 La\n0.967345 0.032655 0.250000 Si\n0.032655 0.967345 0.750000 Si\n0.834484 0.165516 0.250000 Si\n0.165516 0.834484 0.750000 Si\n0.251944 0.748056 0.250000 Ag\n0.748056 0.251944 0.750000 Ag\n",
"nsites": 8,
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"elements": [
"La",
"Si",
"Ag"
],
"chemical_system": "Ag-La-Si",
"density": 6.09787633410253,
"density_atomic": 0.04848709783701249,
"volume": 164.9923455285299,
"volume_molar": 12.420089113692047,
"formula_full": "La2 Si4 Ag2",
"formula_reduced": "LaSi2Ag",
"formula_anonymous": "ABC2",
"energy": -41.65079293,
"energy_per_atom": -5.20634911625,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:33.230000Z",
"spacegroup": 63
},
{
"id": "mp-778246",
"created_at": "2022-09-04T14:48:13.015184Z",
"structure_string": "Li4 Mn4 P6 O24\n1.0\n4.343832 7.421385 0.000000\n-4.343832 7.421385 0.000000\n0.000000 5.188258 7.108392\nLi Mn P O\n4 4 6 24\ndirect\n0.325755 0.174254 0.552904 Li\n0.825746 0.674245 0.947096 Li\n0.174254 0.325755 0.052904 Li\n0.674245 0.825746 0.447096 Li\n0.861436 0.359614 0.855475 Mn\n0.640386 0.138564 0.644525 Mn\n0.359614 0.861436 0.355475 Mn\n0.138564 0.640386 0.144525 Mn\n0.532752 0.467248 0.250000 P\n0.467248 0.532752 0.750000 P\n0.248118 0.039539 0.963912 P\n0.960461 0.751882 0.536088 P\n0.039539 0.248118 0.463912 P\n0.751882 0.960461 0.036088 P\n0.488268 0.361272 0.718813 O\n0.867983 0.204590 0.504183 O\n0.720737 0.455824 0.078676 O\n0.707396 0.967921 0.883145 O\n0.361272 0.488268 0.218813 O\n0.544176 0.279263 0.421324 O\n0.082024 0.229685 0.942905 O\n0.414510 0.057198 0.769980 O\n0.770315 0.917976 0.557095 O\n0.032079 0.292604 0.616855 O\n0.057198 0.414510 0.269980 O\n0.795410 0.132017 0.995817 O\n0.204590 0.867983 0.004183 O\n0.942802 0.585490 0.730020 O\n0.967921 0.707396 0.383145 O\n0.229685 0.082024 0.442905 O\n0.585490 0.942802 0.230020 O\n0.917976 0.770315 0.057095 O\n0.455824 0.720737 0.578676 O\n0.638728 0.511732 0.781187 O\n0.292604 0.032079 0.116855 O\n0.279263 0.544176 0.921324 O\n0.132017 0.795410 0.495817 O\n0.511732 0.638728 0.281187 O\n",
"nsites": 38,
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"elements": [
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"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.961384615150517,
"density_atomic": 0.08291330923856659,
"volume": 458.3100149900246,
"volume_molar": 7.263177426283259,
"formula_full": "Li4 Mn4 P6 O24",
"formula_reduced": "Li2Mn2(PO4)3",
"formula_anonymous": "A2B2C3D12",
"energy": -288.82985865,
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"spacegroup": 15
},
{
"id": "mp-1027961",
"created_at": "2022-09-04T14:48:13.033374Z",
"structure_string": "La1 Mg14 Fe1\n1.0\n6.525832 0.277872 0.000000\n-3.022272 5.234727 0.000000\n0.000000 0.000000 10.373648\nLa Mg Fe\n1 14 1\ndirect\n0.133609 0.816804 0.125000 La\n0.157042 0.328521 0.625000 Mg\n0.167788 0.833894 0.625000 Mg\n0.626376 0.322814 0.125000 Mg\n0.659683 0.326065 0.625000 Mg\n0.626376 0.803561 0.125000 Mg\n0.659683 0.833617 0.625000 Mg\n0.342977 0.177818 0.375711 Mg\n0.342977 0.177818 0.874289 Mg\n0.342977 0.665160 0.375711 Mg\n0.342977 0.665160 0.874289 Mg\n0.871156 0.185578 0.343357 Mg\n0.871156 0.185578 0.906643 Mg\n0.835019 0.667510 0.391432 Mg\n0.835019 0.667510 0.858568 Mg\n0.185184 0.342591 0.125000 Fe\n",
"nsites": 16,
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"elements": [
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],
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"density": 2.4468682842118232,
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"volume": 363.0854989613259,
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"formula_full": "La1 Mg14 Fe1",
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"spacegroup": 38
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{
"id": "mp-1246061",
"created_at": "2022-09-04T14:48:13.061599Z",
"structure_string": "Sr8 Co2 N8\n1.0\n6.439560 0.194040 -0.288320\n2.587119 6.060793 -0.285422\n1.428597 2.354501 8.172154\nSr Co N\n8 2 8\ndirect\n0.835880 0.591408 0.141388 Sr\n0.164120 0.408592 0.858612 Sr\n0.703979 0.215788 0.958902 Sr\n0.296021 0.784212 0.041098 Sr\n0.732369 0.511631 0.564917 Sr\n0.267631 0.488369 0.435083 Sr\n0.235410 0.936691 0.626136 Sr\n0.764590 0.063309 0.373864 Sr\n0.759295 0.863299 0.748701 Co\n0.240705 0.136701 0.251299 Co\n0.969742 0.724242 0.599829 N\n0.030258 0.275758 0.400171 N\n0.968959 0.842796 0.883148 N\n0.031041 0.157204 0.116852 N\n0.656131 0.640695 0.843625 N\n0.343869 0.359305 0.156375 N\n0.455631 0.842678 0.327911 N\n0.544369 0.157322 0.672089 N\n",
"nsites": 18,
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"volume": 319.8358011963353,
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"formula_full": "Sr8 Co2 N8",
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"energy": -103.95128354,
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"updated_at": "2021-11-28T01:38:41.661000Z",
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{
"id": "mp-1517088",
"created_at": "2022-09-04T14:48:13.072241Z",
"structure_string": "K1 La1 Zr1 Cr1 O6\n1.0\n0.000000 -4.026193 -4.026193\n4.026193 0.000000 -4.026193\n4.026193 -4.026193 0.000000\nK La Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 La\n0.500000 0.500000 0.500000 Zr\n0.000000 0.000000 0.000000 Cr\n0.758923 0.241077 0.241077 O\n0.241077 0.758923 0.758923 O\n0.758923 0.241077 0.758923 O\n0.241077 0.758923 0.241077 O\n0.758923 0.758923 0.241077 O\n0.241077 0.241077 0.758923 O\n",
"nsites": 10,
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"elements": [
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"O"
],
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"density": 5.307631138067867,
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"volume": 130.53102969860925,
"volume_molar": 7.860762343927652,
"formula_full": "K1 La1 Zr1 Cr1 O6",
"formula_reduced": "KLaZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -83.25600342,
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{
"id": "mp-1215329",
"created_at": "2022-09-04T14:48:13.090274Z",
"structure_string": "Zr1 Al2 Zn1\n1.0\n4.107183 0.000000 0.000000\n0.000000 4.107183 0.000000\n0.000000 0.000000 4.042402\nZr Al Zn\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Zr\n0.000000 0.500000 0.500000 Al\n0.500000 0.000000 0.500000 Al\n0.500000 0.500000 0.000000 Zn\n",
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{
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"structure_string": "Mn3 Cr3 P6 O24\n1.0\n7.215472 -4.302323 0.000000\n7.215472 4.302323 0.000000\n4.650153 0.000000 6.996363\nMn Cr P O\n3 3 6 24\ndirect\n0.644736 0.644736 0.644736 Mn\n0.855191 0.855191 0.855191 Mn\n0.354841 0.354841 0.354841 Mn\n0.999555 0.999555 0.999555 Cr\n0.142301 0.142301 0.142301 Cr\n0.499812 0.499812 0.499812 Cr\n0.953109 0.249375 0.546676 P\n0.546676 0.953109 0.249375 P\n0.249375 0.546676 0.953109 P\n0.749736 0.451811 0.048853 P\n0.451811 0.048853 0.749736 P\n0.048853 0.749736 0.451811 P\n0.512415 0.105974 0.319802 O\n0.319802 0.512415 0.105974 O\n0.105974 0.319802 0.512415 O\n0.936931 0.095128 0.750486 O\n0.996411 0.177323 0.391408 O\n0.749419 0.404916 0.560284 O\n0.750486 0.936931 0.095128 O\n0.560284 0.749419 0.404916 O\n0.822022 0.605221 0.010310 O\n0.404916 0.560284 0.749419 O\n0.906537 0.247450 0.065217 O\n0.605221 0.010310 0.822022 O\n0.391408 0.996411 0.177323 O\n0.095128 0.750486 0.936931 O\n0.596881 0.435353 0.252527 O\n0.177323 0.391408 0.996411 O\n0.435353 0.252527 0.596881 O\n0.247450 0.065217 0.906537 O\n0.252527 0.596881 0.435353 O\n0.010310 0.822022 0.605221 O\n0.065217 0.906537 0.247450 O\n0.896320 0.677280 0.488383 O\n0.677280 0.488383 0.896320 O\n0.488383 0.896320 0.677280 O\n",
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"elements": [
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],
"chemical_system": "Cr-Mn-O-P",
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"formula_full": "Mn3 Cr3 P6 O24",
"formula_reduced": "MnCr(PO4)2",
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"updated_at": "2021-11-28T01:38:39.634000Z",
"spacegroup": 146
},
{
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"created_at": "2022-09-04T14:48:13.020258Z",
"structure_string": "K3 Ga1\n1.0\n0.000000 4.533517 4.533517\n4.533517 0.000000 4.533517\n4.533517 4.533517 0.000000\nK Ga\n3 1\ndirect\n0.250000 0.250000 0.250000 K\n0.750000 0.750000 0.750000 K\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Ga\n",
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],
"chemical_system": "Ga-K",
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"density_atomic": 0.02146467167362028,
"volume": 186.35272231608056,
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"formula_full": "K3 Ga1",
"formula_reduced": "K3Ga",
"formula_anonymous": "AB3",
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"energy_uncorrected": -5.67828677,
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"updated_at": "2021-11-28T01:38:32.301000Z",
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},
{
"id": "mp-1183356",
"created_at": "2022-09-04T14:48:13.021690Z",
"structure_string": "Ba3 Na1\n1.0\n-2.981301 2.981301 6.626604\n2.981301 -2.981301 6.626604\n2.981301 2.981301 -6.626604\nBa Na\n3 1\ndirect\n0.750000 0.250000 0.500000 Ba\n0.250000 0.750000 0.500000 Ba\n0.500000 0.500000 0.000000 Ba\n0.000000 0.000000 0.000000 Na\n",
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],
"chemical_system": "Ba-Na",
"density": 3.0658189830124196,
"density_atomic": 0.01697842224876154,
"volume": 235.59315120059364,
"volume_molar": 35.46937796554845,
"formula_full": "Ba3 Na1",
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"updated_at": "2021-11-28T01:38:38.533000Z",
"spacegroup": 139
}
]
}