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{
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"results": [
{
"id": "mp-1045211",
"created_at": "2022-09-04T14:45:57.205456Z",
"structure_string": "Mo6 Se4 Cl2 O16\n1.0\n7.190883 0.000000 0.000000\n0.344217 8.162300 0.000000\n0.006480 0.039884 10.316103\nMo Se Cl O\n6 4 2 16\ndirect\n0.497772 0.999113 0.000501 Mo\n0.502437 0.000756 0.500526 Mo\n0.997522 0.999621 0.999245 Mo\n0.280991 0.802920 0.750684 Mo\n0.718818 0.197121 0.248886 Mo\n0.002702 0.000558 0.499139 Mo\n0.254156 0.641402 0.052474 Se\n0.739018 0.357532 0.946683 Se\n0.260900 0.642305 0.449481 Se\n0.745802 0.358888 0.549675 Se\n0.612404 0.885032 0.755510 Cl\n0.387541 0.114471 0.250190 Cl\n0.754642 0.023040 0.096485 O\n0.736304 0.387129 0.113419 O\n0.261965 0.612983 0.616122 O\n0.437498 0.767068 0.078273 O\n0.562250 0.232733 0.575975 O\n0.946798 0.235526 0.570877 O\n0.241202 0.976060 0.903322 O\n0.052863 0.764419 0.072490 O\n0.060791 0.766431 0.426407 O\n0.940009 0.234144 0.925377 O\n0.758405 0.024178 0.403388 O\n0.246014 0.976818 0.596333 O\n0.555004 0.232187 0.923482 O\n0.445736 0.767531 0.426261 O\n0.260271 0.612680 0.885727 O\n0.740191 0.387352 0.383067 O\n",
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"elements": [
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],
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"volume": 605.4948382081084,
"volume_molar": 13.022768375509482,
"formula_full": "Mo6 Se4 Cl2 O16",
"formula_reduced": "Mo3Se2ClO8",
"formula_anonymous": "AB2C3D8",
"energy": -199.47966852,
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"spacegroup": 1
},
{
"id": "mp-732190",
"created_at": "2022-09-04T14:45:42.909242Z",
"structure_string": "U1 N2 O10\n1.0\n2.946961 6.693181 0.000000\n-2.946961 6.693181 0.000000\n0.000000 2.024105 7.448184\nU N O\n1 2 10\ndirect\n0.913080 0.913080 0.079659 U\n0.243811 0.243811 0.829330 N\n0.287567 0.287567 0.374576 N\n0.982722 0.982722 0.254124 O\n0.888541 0.888541 0.856838 O\n0.359455 0.359455 0.439161 O\n0.195478 0.195478 0.422420 O\n0.629757 0.420572 0.948910 O\n0.420572 0.629757 0.948910 O\n0.018893 0.397361 0.841924 O\n0.397361 0.018893 0.841924 O\n0.091204 0.561559 0.186112 O\n0.561559 0.091204 0.186112 O\n",
"nsites": 13,
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"elements": [
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],
"chemical_system": "N-O-U",
"density": 2.407733200793061,
"density_atomic": 0.044244164842488505,
"volume": 293.8240567152904,
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"formula_full": "U1 N2 O10",
"formula_reduced": "U(NO5)2",
"formula_anonymous": "AB2C10",
"energy": -88.45177553,
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"updated_at": "2021-11-28T01:37:15.205000Z",
"spacegroup": 8
},
{
"id": "mp-1347683",
"created_at": "2022-09-04T14:45:42.745656Z",
"structure_string": "Li4 Fe2 Si6 O16\n1.0\n6.518725 0.000000 0.000000\n-1.255516 6.512003 0.000000\n-1.592248 -3.506329 8.801317\nLi Fe Si O\n4 2 6 16\ndirect\n0.189200 0.817380 0.285661 Li\n0.758502 0.124970 0.760177 Li\n0.358071 0.567692 0.874391 Li\n0.081200 0.861396 0.631749 Li\n0.566588 0.780852 0.585693 Fe\n0.300822 0.083894 0.898525 Fe\n0.117978 0.293528 0.101847 Si\n0.390566 0.240497 0.407585 Si\n0.787046 0.917256 0.093983 Si\n0.172091 0.393240 0.595339 Si\n0.782575 0.600448 0.406887 Si\n0.947220 0.711736 0.913431 Si\n0.978520 0.066189 0.181053 O\n0.248205 0.387046 0.243762 O\n0.287119 0.270680 0.016803 O\n0.955473 0.791818 0.059128 O\n0.289918 0.230424 0.548871 O\n0.929543 0.446656 0.981150 O\n0.390736 0.995889 0.408561 O\n0.027659 0.540531 0.425150 O\n0.616653 0.043419 0.945190 O\n0.331168 0.571266 0.667057 O\n0.631854 0.368538 0.445485 O\n0.739643 0.809561 0.783396 O\n0.679923 0.741474 0.228824 O\n0.041798 0.228289 0.715906 O\n0.812624 0.735072 0.521686 O\n0.175273 0.792288 0.860679 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
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"Si",
"O"
],
"chemical_system": "Fe-Li-O-Si",
"density": 2.5065160019056174,
"density_atomic": 0.07494335231788145,
"volume": 373.61552604738785,
"volume_molar": 8.035590314210058,
"formula_full": "Li4 Fe2 Si6 O16",
"formula_reduced": "Li2FeSi3O8",
"formula_anonymous": "AB2C3D8",
"energy": -146.79508332,
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"total_magnetization": 3.58e-05,
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"updated_at": "2021-11-28T01:37:15.604000Z",
"spacegroup": 1
},
{
"id": "mp-1211991",
"created_at": "2022-09-04T14:45:57.212627Z",
"structure_string": "K2 Li1 S2\n1.0\n4.222945 0.000000 0.000000\n0.000000 4.222945 0.000000\n0.000000 0.000000 14.876457\nK Li S\n2 1 2\ndirect\n0.500000 0.500000 0.657372 K\n0.500000 0.500000 0.342628 K\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.153865 S\n0.500000 0.500000 0.846135 S\n",
"nsites": 5,
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"elements": [
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],
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"density": 0.9342955619958657,
"density_atomic": 0.01884688769608004,
"volume": 265.2957921025841,
"volume_molar": 31.952972061549158,
"formula_full": "K2 Li1 S2",
"formula_reduced": "K2LiS2",
"formula_anonymous": "AB2C2",
"energy": -13.15543084,
"energy_per_atom": -2.631086168,
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"updated_at": "2021-11-28T01:37:08.520000Z",
"spacegroup": 123
},
{
"id": "mp-771204",
"created_at": "2022-09-04T14:45:56.155788Z",
"structure_string": "Na6 Fe2 Si2 C2 O14\n1.0\n6.612716 0.000000 0.000000\n0.000000 5.254212 0.000000\n0.000000 0.105317 9.011696\nNa Fe Si C O\n6 2 2 2 14\ndirect\n0.750000 0.237810 0.912163 Na\n0.992163 0.743857 0.734397 Na\n0.507837 0.743857 0.734397 Na\n0.492163 0.256143 0.265603 Na\n0.007837 0.256143 0.265603 Na\n0.250000 0.762190 0.087837 Na\n0.250000 0.209943 0.644498 Fe\n0.750000 0.790057 0.355502 Fe\n0.750000 0.293080 0.579929 Si\n0.250000 0.706920 0.420071 Si\n0.250000 0.266525 0.937614 C\n0.750000 0.733475 0.062386 C\n0.750000 0.708067 0.920042 O\n0.250000 0.041792 0.877909 O\n0.250000 0.464815 0.849183 O\n0.948890 0.225310 0.683444 O\n0.551110 0.225310 0.683444 O\n0.750000 0.603275 0.543045 O\n0.250000 0.859169 0.577701 O\n0.750000 0.140831 0.422299 O\n0.250000 0.396725 0.456955 O\n0.448890 0.774690 0.316556 O\n0.051110 0.774690 0.316556 O\n0.750000 0.535185 0.150817 O\n0.750000 0.958208 0.122091 O\n0.250000 0.291933 0.079958 O\n",
"nsites": 26,
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"elements": [
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"C",
"O"
],
"chemical_system": "C-Fe-Na-O-Si",
"density": 2.937094676078928,
"density_atomic": 0.08303847254886094,
"volume": 313.10787881727055,
"volume_molar": 7.252229689625483,
"formula_full": "Na6 Fe2 Si2 C2 O14",
"formula_reduced": "Na3FeSiCO7",
"formula_anonymous": "ABCD3E7",
"energy": -183.17823533,
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},
{
"id": "mp-1201354",
"created_at": "2022-09-04T14:45:42.759215Z",
"structure_string": "Pr4 Br20 N8\n1.0\n9.087366 0.000000 0.000000\n0.000000 9.369238 0.000000\n0.000000 0.000000 14.639361\nPr Br N\n4 20 8\ndirect\n0.250000 0.021238 0.534271 Pr\n0.250000 0.478762 0.034271 Pr\n0.750000 0.978762 0.465729 Pr\n0.750000 0.521238 0.965729 Pr\n0.250000 0.034523 0.205056 Br\n0.250000 0.465477 0.705056 Br\n0.750000 0.965477 0.794944 Br\n0.750000 0.534523 0.294944 Br\n0.250000 0.860985 0.691664 Br\n0.250000 0.639015 0.191664 Br\n0.750000 0.139015 0.308336 Br\n0.750000 0.360985 0.808336 Br\n0.549725 0.114109 0.600769 Br\n0.950275 0.385891 0.100769 Br\n0.049725 0.885891 0.399231 Br\n0.450275 0.614109 0.899231 Br\n0.450275 0.885891 0.399231 Br\n0.049725 0.614109 0.899231 Br\n0.950275 0.114109 0.600769 Br\n0.549725 0.385891 0.100769 Br\n0.250000 0.332897 0.480884 Br\n0.250000 0.167103 0.980884 Br\n0.750000 0.667103 0.519116 Br\n0.750000 0.832897 0.019116 Br\n0.092383 0.426529 0.625738 N\n0.407617 0.073471 0.125738 N\n0.592383 0.573471 0.374262 N\n0.907617 0.926529 0.874262 N\n0.907617 0.573471 0.374262 N\n0.592383 0.926529 0.874262 N\n0.407617 0.426529 0.625738 N\n0.092383 0.073471 0.125738 N\n",
"nsites": 32,
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"elements": [
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],
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"density": 3.0292150808519476,
"density_atomic": 0.025673528842449896,
"volume": 1246.4200070186535,
"volume_molar": 23.456614776082873,
"formula_full": "Pr4 Br20 N8",
"formula_reduced": "PrBr5N2",
"formula_anonymous": "AB2C5",
"energy": -125.50365364,
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"spacegroup": 62
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{
"id": "mp-1385807",
"created_at": "2022-09-04T14:45:42.765450Z",
"structure_string": "Ca3 Fe2 N4\n1.0\n-2.428748 2.960511 5.111984\n2.428748 -2.960511 5.111984\n2.428748 2.960511 -5.111984\nCa Fe N\n3 2 4\ndirect\n0.837173 0.808643 0.028530 Ca\n0.219886 0.191357 0.028530 Ca\n0.805214 0.500000 0.305214 Ca\n0.617920 0.114256 0.503663 Fe\n0.389407 0.885744 0.503663 Fe\n0.735279 0.279870 0.455409 N\n0.175539 0.720130 0.455409 N\n0.283149 0.000000 0.283149 N\n0.738940 0.000000 0.738940 N\n",
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],
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"density": 3.252136567289662,
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"volume": 147.02751337937124,
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"formula_full": "Ca3 Fe2 N4",
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"energy": -62.98589308,
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"spacegroup": 44
},
{
"id": "mp-756767",
"created_at": "2022-09-04T14:45:56.164365Z",
"structure_string": "Li3 Fe1 Co4 O8\n1.0\n5.853016 0.000000 0.000000\n-0.000265 5.894982 0.000000\n-2.920462 -2.942875 4.272479\nLi Fe Co O\n3 1 4 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.000000 0.000000 Fe\n0.500000 0.500000 0.000000 Co\n0.000000 0.000000 0.000000 Co\n0.000000 0.500000 0.500000 Co\n0.500000 0.500000 0.500000 Co\n0.726127 0.261196 0.477787 O\n0.753091 0.762891 0.014194 O\n0.253084 0.754287 0.996607 O\n0.265545 0.266968 0.502043 O\n0.734455 0.733032 0.497957 O\n0.746916 0.245713 0.003393 O\n0.246909 0.237109 0.985806 O\n0.273873 0.738804 0.522213 O\n",
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"elements": [
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],
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"density": 4.960783936556468,
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"volume": 147.41515432160125,
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"formula_full": "Li3 Fe1 Co4 O8",
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"energy": -107.34834364,
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{
"id": "mp-1045947",
"created_at": "2022-09-04T14:45:42.820643Z",
"structure_string": "Ca4 Ta4 Ti2 O16\n1.0\n3.176775 9.398866 0.000000\n-3.176775 9.398866 0.000000\n0.000000 0.128838 5.468050\nCa Ta Ti O\n4 4 2 16\ndirect\n0.886700 0.526775 0.755469 Ca\n0.473225 0.113300 0.744531 Ca\n0.113300 0.473225 0.244531 Ca\n0.526775 0.886700 0.255469 Ca\n0.035366 0.742812 0.761021 Ta\n0.257188 0.964634 0.738978 Ta\n0.964634 0.257188 0.238978 Ta\n0.742812 0.035366 0.261022 Ta\n0.615756 0.384244 0.750000 Ti\n0.384244 0.615756 0.250000 Ti\n0.067930 0.794187 0.098313 O\n0.205813 0.932070 0.401687 O\n0.932070 0.205813 0.901687 O\n0.794187 0.067930 0.598313 O\n0.298368 0.590775 0.582851 O\n0.409225 0.701632 0.917149 O\n0.701632 0.409225 0.417149 O\n0.590775 0.298368 0.082851 O\n0.880767 0.760275 0.494244 O\n0.239725 0.119233 0.005756 O\n0.470617 0.160190 0.339566 O\n0.839810 0.529383 0.160434 O\n0.529383 0.839810 0.660434 O\n0.160190 0.470617 0.839566 O\n0.760275 0.880767 0.994244 O\n0.119233 0.239725 0.505756 O\n",
"nsites": 26,
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],
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"density": 6.28467339657284,
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"formula_full": "Ca4 Ta4 Ti2 O16",
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"energy": -234.89366597,
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{
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},
{
"id": "mp-975333",
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"structure_string": "Li1 Ca1 O3\n1.0\n3.779710 0.000000 0.000000\n0.000000 3.779710 0.000000\n0.000000 0.000000 3.779710\nLi Ca O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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],
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"density": 2.921970902133616,
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"volume": 53.99772204566962,
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"formula_full": "Li1 Ca1 O3",
"formula_reduced": "LiCaO3",
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"updated_at": "2021-11-28T01:37:14.331000Z",
"spacegroup": 221
},
{
"id": "mp-1101481",
"created_at": "2022-09-04T14:45:42.803126Z",
"structure_string": "Na8 Mn16 O32\n1.0\n6.034388 0.000000 0.000000\n0.000000 9.908245 0.000000\n-0.000000 0.000000 9.822112\nNa Mn O\n8 16 32\ndirect\n0.124790 0.855130 0.249994 Na\n0.124790 0.644870 0.749994 Na\n0.375210 0.355130 0.249994 Na\n0.375210 0.144870 0.749994 Na\n0.624790 0.855130 0.250006 Na\n0.624790 0.644870 0.750006 Na\n0.875210 0.144870 0.750006 Na\n0.875210 0.355130 0.250006 Na\n0.123386 0.387339 0.927995 Mn\n0.123386 0.112661 0.427995 Mn\n0.123389 0.387319 0.572035 Mn\n0.123389 0.112681 0.072035 Mn\n0.376613 0.887339 0.927995 Mn\n0.376611 0.612681 0.072035 Mn\n0.376613 0.612661 0.427995 Mn\n0.376611 0.887319 0.572035 Mn\n0.623387 0.112661 0.072005 Mn\n0.623389 0.112681 0.427965 Mn\n0.623387 0.387339 0.572005 Mn\n0.623389 0.387319 0.927965 Mn\n0.876613 0.612661 0.072005 Mn\n0.876611 0.612681 0.427965 Mn\n0.876613 0.887339 0.572005 Mn\n0.876611 0.887319 0.927965 Mn\n0.124706 0.015819 0.604052 O\n0.125165 0.015815 0.895966 O\n0.125165 0.484185 0.395966 O\n0.124706 0.484181 0.104052 O\n0.124642 0.183529 0.250036 O\n0.124642 0.316471 0.750036 O\n0.131920 0.749995 0.500060 O\n0.131920 0.750005 0.000060 O\n0.368080 0.249995 0.500060 O\n0.368080 0.250005 0.000060 O\n0.375358 0.683529 0.250036 O\n0.375358 0.816471 0.750036 O\n0.375294 0.984181 0.104052 O\n0.375294 0.515819 0.604052 O\n0.374835 0.515815 0.895966 O\n0.374835 0.984185 0.395966 O\n0.625165 0.015815 0.604034 O\n0.624706 0.015819 0.895948 O\n0.625165 0.484185 0.104034 O\n0.624706 0.484181 0.395948 O\n0.624642 0.183529 0.249964 O\n0.624642 0.316471 0.749964 O\n0.631920 0.749995 0.999940 O\n0.631920 0.750005 0.499940 O\n0.868080 0.250005 0.499940 O\n0.868080 0.249995 0.999940 O\n0.875358 0.683529 0.249964 O\n0.875358 0.816471 0.749964 O\n0.874835 0.515815 0.604034 O\n0.875294 0.515819 0.895948 O\n0.874835 0.984185 0.104034 O\n0.875294 0.984181 0.395948 O\n",
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]
}