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{
"id": "mp-1195962",
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"structure_string": "Ce4 Fe34\n1.0\n0.000000 0.000000 -8.395798\n-4.197927 -7.271623 0.000000\n-4.197927 7.271623 0.000000\nCe Fe\n4 34\ndirect\n0.750000 0.999976 0.000024 Ce\n0.250000 0.000024 0.999976 Ce\n0.250000 0.666572 0.333428 Ce\n0.750000 0.333428 0.666572 Ce\n0.609670 0.666653 0.333347 Fe\n0.390330 0.333347 0.666653 Fe\n0.109670 0.333347 0.666653 Fe\n0.890330 0.666653 0.333347 Fe\n0.500000 0.500000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.500000 Fe\n0.750000 0.670516 0.035093 Fe\n0.750000 0.364467 0.329337 Fe\n0.750000 0.965049 0.635543 Fe\n0.750000 0.364457 0.034951 Fe\n0.750000 0.964907 0.329484 Fe\n0.750000 0.670663 0.635533 Fe\n0.250000 0.329484 0.964907 Fe\n0.250000 0.635533 0.670663 Fe\n0.250000 0.034951 0.364457 Fe\n0.250000 0.635543 0.965049 Fe\n0.250000 0.035093 0.670516 Fe\n0.250000 0.329337 0.364467 Fe\n0.488276 0.833381 0.666669 Fe\n0.488201 0.833345 0.166655 Fe\n0.488276 0.333331 0.166619 Fe\n0.511724 0.166619 0.333331 Fe\n0.511799 0.166655 0.833345 Fe\n0.511724 0.666669 0.833381 Fe\n0.988276 0.166619 0.333331 Fe\n0.988201 0.166655 0.833345 Fe\n0.988276 0.666669 0.833381 Fe\n0.011724 0.833381 0.666669 Fe\n0.011799 0.833345 0.166655 Fe\n0.011724 0.333331 0.166619 Fe\n",
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"density": 7.966795594248722,
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"volume": 512.5759360885683,
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"formula_full": "Ce4 Fe34",
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"updated_at": "2021-11-28T01:36:04.072000Z",
"spacegroup": 194
},
{
"id": "mp-20864",
"created_at": "2022-09-04T14:43:12.900936Z",
"structure_string": "V1 Ni2 Sn1\n1.0\n0.000000 3.017114 3.017114\n3.017114 0.000000 3.017114\n3.017114 3.017114 0.000000\nV Ni Sn\n1 2 1\ndirect\n0.500000 0.500000 0.500000 V\n0.750000 0.750000 0.750000 Ni\n0.250000 0.250000 0.250000 Ni\n0.000000 0.000000 0.000000 Sn\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.677283582015702,
"density_atomic": 0.07282069767469228,
"volume": 54.929438026932544,
"volume_molar": 8.269820191647112,
"formula_full": "V1 Ni2 Sn1",
"formula_reduced": "VNi2Sn",
"formula_anonymous": "ABC2",
"energy": -25.11280137,
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"updated_at": "2021-11-28T01:36:03.549000Z",
"spacegroup": 225
},
{
"id": "mp-556378",
"created_at": "2022-09-04T14:43:12.901601Z",
"structure_string": "Bi4 Se4 Cl4 O12\n1.0\n6.583272 0.000000 0.000000\n0.000000 8.060652 0.000000\n0.000000 0.000000 8.884101\nBi Se Cl O\n4 4 4 12\ndirect\n0.961206 0.805302 0.822865 Bi\n0.461206 0.694698 0.177135 Bi\n0.538794 0.194698 0.322865 Bi\n0.038794 0.305302 0.677135 Bi\n0.852083 0.911538 0.449446 Se\n0.352083 0.588462 0.550554 Se\n0.147917 0.411538 0.050554 Se\n0.647917 0.088462 0.949446 Se\n0.750620 0.485134 0.345715 Cl\n0.249380 0.985134 0.154285 Cl\n0.749380 0.514866 0.845715 Cl\n0.250620 0.014866 0.654285 Cl\n0.126100 0.606385 0.651421 O\n0.165362 0.627946 0.034407 O\n0.264193 0.656526 0.376825 O\n0.626100 0.893615 0.348579 O\n0.764193 0.843474 0.623175 O\n0.334638 0.372054 0.534407 O\n0.735807 0.156526 0.123175 O\n0.834638 0.127946 0.465593 O\n0.665362 0.872054 0.965593 O\n0.873900 0.106385 0.848579 O\n0.373900 0.393615 0.151421 O\n0.235807 0.343474 0.876825 O\n",
"nsites": 24,
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"elements": [
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],
"chemical_system": "Bi-Cl-O-Se",
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"volume": 471.438947236874,
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"formula_full": "Bi4 Se4 Cl4 O12",
"formula_reduced": "BiSeClO3",
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"updated_at": "2021-11-28T01:36:01.866000Z",
"spacegroup": 19
},
{
"id": "mp-1519975",
"created_at": "2022-09-04T14:43:12.902844Z",
"structure_string": "Ba1 Nb4 Cr1 O12\n1.0\n0.000000 -3.891766 -4.037767\n0.000000 -3.891766 4.037767\n-8.019467 0.000000 0.000000\nBa Nb Cr O\n1 4 1 12\ndirect\n0.476814 0.523186 0.000000 Ba\n0.490341 0.018797 0.255245 Nb\n0.490341 0.018797 0.744755 Nb\n0.981203 0.509659 0.744755 Nb\n0.981203 0.509659 0.255245 Nb\n0.035092 0.964908 0.500000 Cr\n0.289446 0.280599 0.258452 O\n0.719401 0.710554 0.258452 O\n0.719401 0.710554 0.741548 O\n0.289446 0.280599 0.741548 O\n0.226688 0.773312 0.218475 O\n0.804406 0.195594 0.310738 O\n0.804406 0.195594 0.689262 O\n0.226688 0.773312 0.781525 O\n0.535348 0.033737 0.000000 O\n0.410708 0.964696 0.500000 O\n0.966263 0.464652 -0.000000 O\n0.035304 0.589292 0.500000 O\n",
"nsites": 18,
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"elements": [
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"Cr",
"O"
],
"chemical_system": "Ba-Cr-Nb-O",
"density": 4.96074395739812,
"density_atomic": 0.0714182215038332,
"volume": 252.0365198261608,
"volume_molar": 8.432218883631505,
"formula_full": "Ba1 Nb4 Cr1 O12",
"formula_reduced": "BaNb4CrO12",
"formula_anonymous": "ABC4D12",
"energy": -162.97783968,
"energy_per_atom": -9.054324426666666,
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"updated_at": "2021-11-28T01:36:08.048000Z",
"spacegroup": 38
},
{
"id": "mp-779046",
"created_at": "2022-09-04T14:43:12.910663Z",
"structure_string": "Li10 Cu2 P4 O16\n1.0\n6.202418 0.000000 0.000000\n0.000000 5.356453 0.000000\n0.000000 0.029914 9.955319\nLi Cu P O\n10 2 4 16\ndirect\n0.000402 0.155075 0.745434 Li\n0.999598 0.155075 0.245434 Li\n0.751798 0.327199 0.995306 Li\n0.747106 0.672523 0.244691 Li\n0.747667 0.674382 0.745601 Li\n0.499206 0.844856 0.996046 Li\n0.500794 0.844856 0.496046 Li\n0.252894 0.672523 0.744691 Li\n0.252333 0.674382 0.245601 Li\n0.248202 0.327199 0.495306 Li\n0.758126 0.334769 0.498478 Cu\n0.241874 0.334769 0.998478 Cu\n0.995709 0.824793 0.999150 P\n0.004291 0.824793 0.499150 P\n0.498697 0.171486 0.249635 P\n0.501303 0.171486 0.749635 P\n0.000020 0.820056 0.655493 O\n0.015131 0.099063 0.446138 O\n0.999980 0.820056 0.155493 O\n0.984869 0.099063 0.946138 O\n0.792809 0.703486 0.443059 O\n0.792893 0.681585 0.947826 O\n0.702974 0.310884 0.196996 O\n0.709901 0.313650 0.704170 O\n0.504866 0.168918 0.906073 O\n0.501645 0.897274 0.697204 O\n0.495134 0.168918 0.406073 O\n0.498355 0.897274 0.197204 O\n0.297026 0.310884 0.696996 O\n0.290099 0.313650 0.204170 O\n0.207107 0.681585 0.447826 O\n0.207191 0.703486 0.943059 O\n",
"nsites": 32,
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"elements": [
"Li",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Li-O-P",
"density": 2.8938105886448335,
"density_atomic": 0.09675122392947055,
"volume": 330.74516993528965,
"volume_molar": 6.224356153251358,
"formula_full": "Li10 Cu2 P4 O16",
"formula_reduced": "Li5Cu(PO4)2",
"formula_anonymous": "AB2C5D8",
"energy": -208.76337164,
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"energy_uncorrected": -197.77137164,
"band_gap": 2.0374000000000003,
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"total_magnetization": 0.0002145,
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"updated_at": "2021-11-28T01:36:17.158000Z",
"spacegroup": 7
},
{
"id": "mp-686230",
"created_at": "2022-09-04T14:43:12.934105Z",
"structure_string": "Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 O\n0.551574 0.107443 0.187200 O\n0.606572 0.603565 0.087495 O\n0.119679 0.176389 0.271849 O\n0.113032 0.680721 0.171720 O\n0.872913 0.303698 0.121326 O\n0.860343 0.785741 0.022942 O\n0.349859 0.365872 0.211528 O\n0.366790 0.856549 0.110426 O\n0.661677 0.059269 0.241552 O\n0.720202 0.552056 0.136127 O\n0.225729 0.932617 0.157282 O\n0.207367 0.431572 0.261827 O\n0.606813 0.114742 0.286728 O\n0.608814 0.609130 0.186335 O\n0.105252 0.679737 0.272592 O\n0.109328 0.178916 0.372142 O\n0.865423 0.302191 0.222043 O\n0.869991 0.804870 0.121183 O\n0.359916 0.358162 0.311340 O\n0.418522 0.832632 0.211657 O\n0.706784 0.559174 0.235540 O\n0.722585 0.054305 0.335868 O\n0.220022 0.429033 0.361200 O\n0.212794 0.934222 0.260811 O\n0.609915 0.108997 0.385932 O\n0.606970 0.602727 0.287787 O\n0.109907 0.179239 0.472082 O\n0.109363 0.679484 0.372145 O\n0.862149 0.786395 0.223218 O\n0.860203 0.301849 0.322548 O\n0.358264 0.360098 0.411108 O\n0.359520 0.858685 0.311201 O\n0.720125 0.055060 0.435829 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O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n",
"nsites": 198,
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"elements": [
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"volume": 2246.2892658090323,
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"formula_full": "Li40 Nb38 O120",
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